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/Luisa-a20b9dea/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-a20b9dea/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/Luisa-a20b9dea/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-a20b9dea/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/Luisa-a20b9dea/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-a20b9dea/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/Luisa-a20b9dea/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-a20b9dea/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/Luisa-a20b9dea/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-a20b9dea/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/Luisa-a20b9dea/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-a20b9dea/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/Luisa-a20b9dea/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-a20b9dea/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/Luisa-a20b9dea/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-a20b9dea/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/Luisa-a20b9dea/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-a20b9dea/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/Luisa-a20b9dea/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Luisa-a20b9dea/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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -294.609787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.609787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.493457 (E_RNA) where: Base-Base interactions energy: -198.675 where: short stacking energy: -91.614 Base-Backbone interact. energy: -0.058 local terms energy: -109.760494 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 13.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -304.922931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.922931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.714423 (E_RNA) where: Base-Base interactions energy: -211.333 where: short stacking energy: -68.918 Base-Backbone interact. energy: 0.115 local terms energy: -95.495695 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -14.338 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -272.277113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.277113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.969715 (E_RNA) where: Base-Base interactions energy: -184.546 where: short stacking energy: -88.277 Base-Backbone interact. energy: 0.222 local terms energy: -90.646110 where: bonds (distance) C4'-P energy: -10.469 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -279.470856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.470856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.460802 (E_RNA) where: Base-Base interactions energy: -198.502 where: short stacking energy: -84.823 Base-Backbone interact. energy: -0.316 local terms energy: -96.642693 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 15.990 (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: 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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -305.714262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.714262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.681251 (E_RNA) where: Base-Base interactions energy: -209.058 where: short stacking energy: -86.217 Base-Backbone interact. energy: -0.048 local terms energy: -108.576142 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -20.765 Dist. restrs. and SS energy: 11.967 (S_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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -310.483222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.483222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.638520 (E_RNA) where: Base-Base interactions energy: -222.170 where: short stacking energy: -81.260 Base-Backbone interact. energy: -0.322 local terms energy: -91.146878 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -11.621 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -19.531 Dist. restrs. and SS energy: 3.155 (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: 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: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -309.702596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.702596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.933283 (E_RNA) where: Base-Base interactions energy: -219.188 where: short stacking energy: -94.070 Base-Backbone interact. energy: -0.073 local terms energy: -90.672705 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -27.687 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -270.387527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.387527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.378598 (E_RNA) where: Base-Base interactions energy: -179.354 where: short stacking energy: -72.375 Base-Backbone interact. energy: -0.880 local terms energy: -96.143728 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -22.387 Dist. restrs. and SS energy: 5.991 (S_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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -279.066970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.066970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.819512 (E_RNA) where: Base-Base interactions energy: -190.156 where: short stacking energy: -92.422 Base-Backbone interact. energy: -0.667 local terms energy: -103.997098 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -27.394 Dist. restrs. and SS energy: 15.753 (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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -317.171160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.171160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.986839 (E_RNA) where: Base-Base interactions energy: -218.346 where: short stacking energy: -96.606 Base-Backbone interact. energy: -0.876 local terms energy: -108.764823 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -23.528 Dist. restrs. and SS energy: 10.816 (S_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: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -326.435660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.435660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.111988 (E_RNA) where: Base-Base interactions energy: -229.995 where: short stacking energy: -91.694 Base-Backbone interact. energy: -0.026 local terms energy: -100.091330 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -24.187 Dist. restrs. and SS energy: 3.676 (S_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: 5 Temperature: 1.150000 Total energy: -348.010211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.010211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.194605 (E_RNA) where: Base-Base interactions energy: -236.943 where: short stacking energy: -105.922 Base-Backbone interact. energy: -0.141 local terms energy: -111.110297 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -34.337 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: 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: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -252.165616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.165616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.213337 (E_RNA) where: Base-Base interactions energy: -177.821 where: short stacking energy: -76.755 Base-Backbone interact. energy: 0.626 local terms energy: -77.017651 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -13.866 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -252.821318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.821318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.283196 (E_RNA) where: Base-Base interactions energy: -178.703 where: short stacking energy: -82.080 Base-Backbone interact. energy: -0.008 local terms energy: -92.571925 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: 18.462 (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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -328.378082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.378082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.234984 (E_RNA) where: Base-Base interactions energy: -226.599 where: short stacking energy: -102.907 Base-Backbone interact. energy: -0.074 local terms energy: -114.562141 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 12.857 (S_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: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -363.080307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.080307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.410590 (E_RNA) where: Base-Base interactions energy: -249.809 where: short stacking energy: -111.639 Base-Backbone interact. energy: -0.016 local terms energy: -113.585228 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -29.799 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: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -370.580231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.580231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.743204 (E_RNA) where: Base-Base interactions energy: -256.488 where: short stacking energy: -120.471 Base-Backbone interact. energy: 0.952 local terms energy: -115.206443 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -284.691221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.691221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.889838 (E_RNA) where: Base-Base interactions energy: -204.526 where: short stacking energy: -80.016 Base-Backbone interact. energy: 0.328 local terms energy: -93.691777 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -25.905 Dist. restrs. and SS energy: 13.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -286.658389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.658389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.367893 (E_RNA) where: Base-Base interactions energy: -195.320 where: short stacking energy: -75.852 Base-Backbone interact. energy: -1.258 local terms energy: -91.789474 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -18.588 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -334.947851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.947851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.746878 (E_RNA) where: Base-Base interactions energy: -234.150 where: short stacking energy: -100.680 Base-Backbone interact. energy: -0.265 local terms energy: -113.332503 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -29.285 Dist. restrs. and SS energy: 12.799 (S_DIST_RNA) chem. 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: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -375.664159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.664159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.743290 (E_RNA) where: Base-Base interactions energy: -257.737 where: short stacking energy: -108.456 Base-Backbone interact. energy: -0.973 local terms energy: -117.033125 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -33.832 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -351.669576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.669576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.873121 (E_RNA) where: Base-Base interactions energy: -238.041 where: short stacking energy: -104.289 Base-Backbone interact. energy: -0.205 local terms energy: -113.627399 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -346.112815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.112815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.484667 (E_RNA) where: Base-Base interactions energy: -237.915 where: short stacking energy: -100.560 Base-Backbone interact. energy: -0.104 local terms energy: -108.465086 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -30.636 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -281.367919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.367919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.535970 (E_RNA) where: Base-Base interactions energy: -208.638 where: short stacking energy: -88.651 Base-Backbone interact. energy: -0.087 local terms energy: -91.811312 where: bonds (distance) C4'-P energy: -10.553 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -24.051 Dist. restrs. and SS energy: 19.168 (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: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -251.940539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.940539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.339937 (E_RNA) where: Base-Base interactions energy: -180.731 where: short stacking energy: -81.159 Base-Backbone interact. energy: 2.222 local terms energy: -75.830860 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -4.930 tors. eta vs tors. theta energy: -19.297 Dist. restrs. and SS energy: 2.399 (S_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: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -326.935874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.935874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.363563 (E_RNA) where: Base-Base interactions energy: -227.994 where: short stacking energy: -87.868 Base-Backbone interact. energy: -0.593 local terms energy: -111.776822 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 13.428 (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: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -382.140877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.140877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.884482 (E_RNA) where: Base-Base interactions energy: -262.227 where: short stacking energy: -117.095 Base-Backbone interact. energy: -2.165 local terms energy: -118.492556 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -38.783 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: 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: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -355.418222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.418222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.514590 (E_RNA) where: Base-Base interactions energy: -241.695 where: short stacking energy: -110.468 Base-Backbone interact. energy: -0.029 local terms energy: -113.791058 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -352.309505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.309505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.400658 (E_RNA) where: Base-Base interactions energy: -248.552 where: short stacking energy: -105.394 Base-Backbone interact. energy: -0.016 local terms energy: -103.832871 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -29.498 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -269.032605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.032605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.476393 (E_RNA) where: Base-Base interactions energy: -189.858 where: short stacking energy: -77.002 Base-Backbone interact. energy: -1.713 local terms energy: -80.905760 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -4.169 tors. eta vs tors. theta energy: -16.933 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -273.894528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.894528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.772592 (E_RNA) where: Base-Base interactions energy: -198.952 where: short stacking energy: -75.138 Base-Backbone interact. energy: -0.032 local terms energy: -90.788123 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -26.569 Dist. restrs. and SS energy: 15.878 (S_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: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -394.974835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.974835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.974835 (E_RNA) where: Base-Base interactions energy: -264.526 where: short stacking energy: -116.709 Base-Backbone interact. energy: -0.135 local terms energy: -130.314365 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -342.667186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.667186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.759334 (E_RNA) where: Base-Base interactions energy: -238.888 where: short stacking energy: -99.993 Base-Backbone interact. energy: -0.217 local terms energy: -118.655000 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -27.709 Dist. restrs. and SS energy: 15.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -365.242924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.242924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.793115 (E_RNA) where: Base-Base interactions energy: -253.813 where: short stacking energy: -113.652 Base-Backbone interact. energy: -0.005 local terms energy: -111.975074 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -33.107 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: 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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -332.050215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.050215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.482491 (E_RNA) where: Base-Base interactions energy: -225.181 where: short stacking energy: -87.354 Base-Backbone interact. energy: -1.185 local terms energy: -106.116291 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -333.264089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.264089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.399714 (E_RNA) where: Base-Base interactions energy: -235.628 where: short stacking energy: -100.065 Base-Backbone interact. energy: -0.263 local terms energy: -97.508183 where: bonds (distance) C4'-P energy: -11.090 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -29.664 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -272.865818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.865818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.436048 (E_RNA) where: Base-Base interactions energy: -190.758 where: short stacking energy: -85.576 Base-Backbone interact. energy: -0.211 local terms energy: -101.466421 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -24.806 Dist. restrs. and SS energy: 19.570 (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: 10 Temperature: 0.900000 Total energy: -392.716080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.716080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.742678 (E_RNA) where: Base-Base interactions energy: -271.668 where: short stacking energy: -117.566 Base-Backbone interact. energy: -0.729 local terms energy: -120.345428 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -32.845 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: 10 Temperature: 0.950000 Total energy: -392.648730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.648730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.782542 (E_RNA) where: Base-Base interactions energy: -262.429 where: short stacking energy: -118.683 Base-Backbone interact. energy: -0.006 local terms energy: -130.347640 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -374.742362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.742362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.783591 (E_RNA) where: Base-Base interactions energy: -265.047 where: short stacking energy: -112.404 Base-Backbone interact. energy: -0.019 local terms energy: -109.717971 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -31.283 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -326.804243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.804243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.184747 (E_RNA) where: Base-Base interactions energy: -222.522 where: short stacking energy: -96.389 Base-Backbone interact. energy: -0.587 local terms energy: -118.075976 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 14.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 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: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -346.681862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.681862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.827827 (E_RNA) where: Base-Base interactions energy: -251.499 where: short stacking energy: -98.504 Base-Backbone interact. energy: -0.195 local terms energy: -95.133500 where: bonds (distance) C4'-P energy: -9.186 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -29.444 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -329.741368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.741368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.022095 (E_RNA) where: Base-Base interactions energy: -234.830 where: short stacking energy: -96.620 Base-Backbone interact. energy: 0.990 local terms energy: -96.181549 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -28.507 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: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -288.326156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.326156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.214221 (E_RNA) where: Base-Base interactions energy: -194.534 where: short stacking energy: -87.708 Base-Backbone interact. energy: 1.315 local terms energy: -109.995163 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -27.717 Dist. restrs. and SS energy: 14.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -391.532126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.532126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.701093 (E_RNA) where: Base-Base interactions energy: -268.004 where: short stacking energy: -113.787 Base-Backbone interact. energy: -0.791 local terms energy: -122.906016 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -392.346081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.346081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.456970 (E_RNA) where: Base-Base interactions energy: -258.418 where: short stacking energy: -122.175 Base-Backbone interact. energy: -1.340 local terms energy: -132.699103 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -380.696654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.696654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.746100 (E_RNA) where: Base-Base interactions energy: -251.442 where: short stacking energy: -109.405 Base-Backbone interact. energy: -0.290 local terms energy: -129.013780 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -320.299561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.299561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.698352 (E_RNA) where: Base-Base interactions energy: -224.010 where: short stacking energy: -91.576 Base-Backbone interact. energy: 1.760 local terms energy: -114.448364 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 16.399 (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: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -340.446626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.446626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.693325 (E_RNA) where: Base-Base interactions energy: -245.182 where: short stacking energy: -100.490 Base-Backbone interact. energy: -0.220 local terms energy: -95.291130 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -27.591 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: 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: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -359.284582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.284582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.949226 (E_RNA) where: Base-Base interactions energy: -241.161 where: short stacking energy: -109.385 Base-Backbone interact. energy: -0.224 local terms energy: -118.563931 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -38.648 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: 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: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -269.346763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.346763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.270483 (E_RNA) where: Base-Base interactions energy: -180.602 where: short stacking energy: -71.127 Base-Backbone interact. energy: -0.325 local terms energy: -101.343888 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -24.144 Dist. restrs. and SS energy: 12.924 (S_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: 12 Temperature: 0.900000 Total energy: -391.027786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.027786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.754090 (E_RNA) where: Base-Base interactions energy: -266.121 where: short stacking energy: -125.957 Base-Backbone interact. energy: -0.939 local terms energy: -124.693981 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -377.513007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.513007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.751211 (E_RNA) where: Base-Base interactions energy: -264.017 where: short stacking energy: -119.665 Base-Backbone interact. energy: -0.028 local terms energy: -113.706186 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -34.372 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: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -375.980772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.980772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.310707 (E_RNA) where: Base-Base interactions energy: -258.240 where: short stacking energy: -114.203 Base-Backbone interact. energy: -0.813 local terms energy: -117.257473 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -373.778988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.778988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.987904 (E_RNA) where: Base-Base interactions energy: -253.030 where: short stacking energy: -115.358 Base-Backbone interact. energy: -0.004 local terms energy: -120.953710 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -366.940591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.940591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.028611 (E_RNA) where: Base-Base interactions energy: -260.957 where: short stacking energy: -110.305 Base-Backbone interact. energy: -0.456 local terms energy: -105.614823 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -34.263 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: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -328.164473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.164473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.966798 (E_RNA) where: Base-Base interactions energy: -232.199 where: short stacking energy: -84.870 Base-Backbone interact. energy: -0.088 local terms energy: -111.680057 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -28.318 Dist. restrs. and SS energy: 15.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -342.702131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.702131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.904699 (E_RNA) where: Base-Base interactions energy: -227.473 where: short stacking energy: -100.761 Base-Backbone interact. energy: -0.429 local terms energy: -115.003099 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -29.433 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 1 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -332.000290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.000290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.332079 (E_RNA) where: Base-Base interactions energy: -227.390 where: short stacking energy: -93.247 Base-Backbone interact. energy: -0.119 local terms energy: -104.822326 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -29.749 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: 12 Temperature: 1.350000 Total energy: -249.845424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.845424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.734260 (E_RNA) where: Base-Base interactions energy: -180.185 where: short stacking energy: -65.547 Base-Backbone interact. energy: -0.139 local terms energy: -83.410448 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -13.823 Dist. restrs. and SS energy: 13.889 (S_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: 13 Temperature: 0.900000 Total energy: -390.189378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.189378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.289503 (E_RNA) where: Base-Base interactions energy: -263.404 where: short stacking energy: -118.561 Base-Backbone interact. energy: -0.494 local terms energy: -126.391487 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -380.309613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.309613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.479139 (E_RNA) where: Base-Base interactions energy: -255.102 where: short stacking energy: -116.683 Base-Backbone interact. energy: -0.016 local terms energy: -125.361031 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -382.442326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.442326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.534794 (E_RNA) where: Base-Base interactions energy: -258.386 where: short stacking energy: -114.077 Base-Backbone interact. energy: -0.000 local terms energy: -124.149061 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -372.960104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.960104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.168182 (E_RNA) where: Base-Base interactions energy: -258.020 where: short stacking energy: -112.360 Base-Backbone interact. energy: -0.016 local terms energy: -115.131746 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -34.835 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: 13 Temperature: 1.100000 Total energy: -367.120840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.120840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.278835 (E_RNA) where: Base-Base interactions energy: -255.540 where: short stacking energy: -118.425 Base-Backbone interact. energy: -0.020 local terms energy: -111.718811 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -34.067 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -354.258181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.258181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.507675 (E_RNA) where: Base-Base interactions energy: -237.331 where: short stacking energy: -101.972 Base-Backbone interact. energy: -0.004 local terms energy: -117.172620 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -35.751 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: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -295.955819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.955819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.429807 (E_RNA) where: Base-Base interactions energy: -200.307 where: short stacking energy: -88.853 Base-Backbone interact. energy: -0.336 local terms energy: -111.785838 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 16.474 (S_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: 13 Temperature: 1.250000 Total energy: -347.294289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.294289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.417141 (E_RNA) where: Base-Base interactions energy: -234.174 where: short stacking energy: -101.970 Base-Backbone interact. energy: -0.955 local terms energy: -112.288865 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -31.631 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: 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: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -276.108268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.108268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.043665 (E_RNA) where: Base-Base interactions energy: -192.049 where: short stacking energy: -81.480 Base-Backbone interact. energy: -0.029 local terms energy: -99.966546 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -21.559 Dist. restrs. and SS energy: 15.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -394.312992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.312992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.338714 (E_RNA) where: Base-Base interactions energy: -270.080 where: short stacking energy: -123.848 Base-Backbone interact. energy: -0.507 local terms energy: -123.751142 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -39.113 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: 14 Temperature: 0.950000 Total energy: -374.917619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.917619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.190475 (E_RNA) where: Base-Base interactions energy: -258.387 where: short stacking energy: -106.713 Base-Backbone interact. energy: -0.088 local terms energy: -116.715564 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -34.866 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: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -379.963753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.963753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.679669 (E_RNA) where: Base-Base interactions energy: -253.960 where: short stacking energy: -116.064 Base-Backbone interact. energy: -0.002 local terms energy: -126.717751 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -38.646 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: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -355.083664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.083664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.215213 (E_RNA) where: Base-Base interactions energy: -242.142 where: short stacking energy: -108.401 Base-Backbone interact. energy: -0.075 local terms energy: -112.998253 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -30.931 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: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -370.478229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.478229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.493763 (E_RNA) where: Base-Base interactions energy: -250.179 where: short stacking energy: -117.897 Base-Backbone interact. energy: -0.386 local terms energy: -119.928253 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -350.625806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.625806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.825213 (E_RNA) where: Base-Base interactions energy: -234.298 where: short stacking energy: -103.114 Base-Backbone interact. energy: -0.165 local terms energy: -116.362097 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -349.867623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.867623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.995481 (E_RNA) where: Base-Base interactions energy: -248.067 where: short stacking energy: -104.779 Base-Backbone interact. energy: -0.482 local terms energy: -101.446068 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -32.700 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: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -291.701856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.701856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.238004 (E_RNA) where: Base-Base interactions energy: -212.668 where: short stacking energy: -84.442 Base-Backbone interact. energy: -0.566 local terms energy: -92.003280 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -25.231 Dist. restrs. and SS energy: 13.536 (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: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -306.914041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.914041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.022334 (E_RNA) where: Base-Base interactions energy: -209.083 where: short stacking energy: -86.342 Base-Backbone interact. energy: -0.228 local terms energy: -98.711090 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -23.991 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -309.781324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.781324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.487160 (E_RNA) where: Base-Base interactions energy: -205.550 where: short stacking energy: -90.790 Base-Backbone interact. energy: 1.268 local terms energy: -106.204733 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -25.134 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: 15 Temperature: 0.900000 Total energy: -388.255233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.255233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.477417 (E_RNA) where: Base-Base interactions energy: -264.143 where: short stacking energy: -121.028 Base-Backbone interact. energy: -0.013 local terms energy: -124.321973 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -37.378 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: 15 Temperature: 0.950000 Total energy: -390.356029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.356029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.376359 (E_RNA) where: Base-Base interactions energy: -263.375 where: short stacking energy: -117.520 Base-Backbone interact. energy: -0.003 local terms energy: -126.998403 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -35.003 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: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -370.842174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.842174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.973895 (E_RNA) where: Base-Base interactions energy: -258.840 where: short stacking energy: -111.733 Base-Backbone interact. energy: -0.593 local terms energy: -111.541601 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -28.758 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: 15 Temperature: 1.050000 Total energy: -372.710254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.710254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.907221 (E_RNA) where: Base-Base interactions energy: -249.856 where: short stacking energy: -117.149 Base-Backbone interact. energy: -0.057 local terms energy: -122.994369 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -36.627 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: 15 Temperature: 1.100000 Total energy: -360.211287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.211287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.392631 (E_RNA) where: Base-Base interactions energy: -248.312 where: short stacking energy: -116.118 Base-Backbone interact. energy: -0.002 local terms energy: -112.078784 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -32.975 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: 15 Temperature: 1.150000 Total energy: -346.936357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.936357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.233044 (E_RNA) where: Base-Base interactions energy: -240.195 where: short stacking energy: -105.152 Base-Backbone interact. energy: -0.558 local terms energy: -106.479496 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -36.032 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: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -348.135095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.135095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.377282 (E_RNA) where: Base-Base interactions energy: -239.385 where: short stacking energy: -101.313 Base-Backbone interact. energy: -0.032 local terms energy: -108.960117 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -36.765 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: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -332.693235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.693235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.854677 (E_RNA) where: Base-Base interactions energy: -218.206 where: short stacking energy: -90.839 Base-Backbone interact. energy: -0.055 local terms energy: -114.593763 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -30.245 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -282.714339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.714339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.148306 (E_RNA) where: Base-Base interactions energy: -199.347 where: short stacking energy: -78.035 Base-Backbone interact. energy: 0.196 local terms energy: -96.997295 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 13.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -327.189741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.189741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.498665 (E_RNA) where: Base-Base interactions energy: -233.006 where: short stacking energy: -100.412 Base-Backbone interact. energy: -0.454 local terms energy: -94.039127 where: bonds (distance) C4'-P energy: -11.663 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -392.397532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.397532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.402360 (E_RNA) where: Base-Base interactions energy: -271.365 where: short stacking energy: -125.051 Base-Backbone interact. energy: -0.001 local terms energy: -121.036039 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -379.704690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.704690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.820839 (E_RNA) where: Base-Base interactions energy: -256.617 where: short stacking energy: -117.175 Base-Backbone interact. energy: -0.287 local terms energy: -122.916621 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -35.620 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: 16 Temperature: 1.000000 Total energy: -380.236428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.236428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.287304 (E_RNA) where: Base-Base interactions energy: -260.884 where: short stacking energy: -120.403 Base-Backbone interact. energy: -0.003 local terms energy: -119.400537 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -373.234321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.234321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.440756 (E_RNA) where: Base-Base interactions energy: -252.017 where: short stacking energy: -115.901 Base-Backbone interact. energy: -0.076 local terms energy: -121.347199 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -36.827 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: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -373.034449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.034449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.335935 (E_RNA) where: Base-Base interactions energy: -254.652 where: short stacking energy: -118.443 Base-Backbone interact. energy: -0.004 local terms energy: -118.680127 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -359.555932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.555932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.768459 (E_RNA) where: Base-Base interactions energy: -247.938 where: short stacking energy: -107.119 Base-Backbone interact. energy: -0.847 local terms energy: -110.983151 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -339.158764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.158764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.331572 (E_RNA) where: Base-Base interactions energy: -228.896 where: short stacking energy: -94.851 Base-Backbone interact. energy: -0.241 local terms energy: -110.194587 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -30.574 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: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -339.530419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.530419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.580283 (E_RNA) where: Base-Base interactions energy: -231.521 where: short stacking energy: -107.011 Base-Backbone interact. energy: 0.603 local terms energy: -109.662403 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -320.951683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.951683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.695306 (E_RNA) where: Base-Base interactions energy: -219.207 where: short stacking energy: -94.722 Base-Backbone interact. energy: -0.372 local terms energy: -102.115781 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -263.247566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.247566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.521400 (E_RNA) where: Base-Base interactions energy: -186.295 where: short stacking energy: -76.554 Base-Backbone interact. energy: -0.123 local terms energy: -95.103612 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -25.785 Dist. restrs. and SS energy: 18.274 (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: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -402.442115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.442115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.616639 (E_RNA) where: Base-Base interactions energy: -271.934 where: short stacking energy: -117.664 Base-Backbone interact. energy: -0.506 local terms energy: -130.176726 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -389.860680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.860680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.084374 (E_RNA) where: Base-Base interactions energy: -264.556 where: short stacking energy: -119.461 Base-Backbone interact. energy: -0.361 local terms energy: -125.166827 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -36.457 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: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -379.910315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.910315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.183027 (E_RNA) where: Base-Base interactions energy: -257.434 where: short stacking energy: -116.262 Base-Backbone interact. energy: -0.020 local terms energy: -122.729728 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -38.271 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: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -367.730263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.730263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.804356 (E_RNA) where: Base-Base interactions energy: -251.331 where: short stacking energy: -115.107 Base-Backbone interact. energy: -0.616 local terms energy: -115.857805 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -37.319 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: 17 Temperature: 1.100000 Total energy: -375.238930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.238930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.515803 (E_RNA) where: Base-Base interactions energy: -255.159 where: short stacking energy: -108.377 Base-Backbone interact. energy: -0.349 local terms energy: -120.008073 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -348.513148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.513148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.612740 (E_RNA) where: Base-Base interactions energy: -238.222 where: short stacking energy: -105.177 Base-Backbone interact. energy: -0.046 local terms energy: -110.344821 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -31.091 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: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -350.999540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.999540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.232605 (E_RNA) where: Base-Base interactions energy: -249.117 where: short stacking energy: -114.258 Base-Backbone interact. energy: -0.393 local terms energy: -101.722308 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -32.210 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -329.912940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.912940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.455712 (E_RNA) where: Base-Base interactions energy: -222.051 where: short stacking energy: -100.700 Base-Backbone interact. energy: -1.379 local terms energy: -107.025635 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -31.490 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -329.459133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.459133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.459133 (E_RNA) where: Base-Base interactions energy: -231.959 where: short stacking energy: -100.797 Base-Backbone interact. energy: 0.883 local terms energy: -98.382167 where: bonds (distance) C4'-P energy: -12.651 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -30.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -272.542733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.542733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.509485 (E_RNA) where: Base-Base interactions energy: -185.945 where: short stacking energy: -87.880 Base-Backbone interact. energy: -0.587 local terms energy: -103.977918 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -24.222 Dist. restrs. and SS energy: 17.967 (S_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: 18 Temperature: 0.900000 Total energy: -398.378394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.378394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.424718 (E_RNA) where: Base-Base interactions energy: -270.359 where: short stacking energy: -125.197 Base-Backbone interact. energy: -0.093 local terms energy: -127.972440 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -384.814726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.814726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.960317 (E_RNA) where: Base-Base interactions energy: -268.219 where: short stacking energy: -120.379 Base-Backbone interact. energy: 0.457 local terms energy: -117.198080 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -373.125486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.125486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.733905 (E_RNA) where: Base-Base interactions energy: -258.218 where: short stacking energy: -119.491 Base-Backbone interact. energy: -0.652 local terms energy: -114.863469 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -34.656 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: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -379.653504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.653504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.812005 (E_RNA) where: Base-Base interactions energy: -258.842 where: short stacking energy: -119.613 Base-Backbone interact. energy: -0.069 local terms energy: -120.900836 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -38.013 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: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -361.131859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.131859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.637024 (E_RNA) where: Base-Base interactions energy: -238.834 where: short stacking energy: -106.102 Base-Backbone interact. energy: -0.659 local terms energy: -122.144463 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -31.150 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -361.933677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.933677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.215878 (E_RNA) where: Base-Base interactions energy: -244.496 where: short stacking energy: -110.243 Base-Backbone interact. energy: -0.097 local terms energy: -117.623512 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -30.041 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: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -346.337928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.337928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.397209 (E_RNA) where: Base-Base interactions energy: -236.040 where: short stacking energy: -96.484 Base-Backbone interact. energy: -0.065 local terms energy: -110.291333 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -30.340 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -341.204909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.204909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.534508 (E_RNA) where: Base-Base interactions energy: -228.986 where: short stacking energy: -92.417 Base-Backbone interact. energy: -0.035 local terms energy: -112.513801 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -31.728 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -335.312539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.312539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.526412 (E_RNA) where: Base-Base interactions energy: -230.306 where: short stacking energy: -89.031 Base-Backbone interact. energy: 0.069 local terms energy: -105.290023 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -32.229 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: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -289.662326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.662326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.413076 (E_RNA) where: Base-Base interactions energy: -207.677 where: short stacking energy: -80.845 Base-Backbone interact. energy: 0.669 local terms energy: -100.404326 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -26.079 Dist. restrs. and SS energy: 17.751 (S_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: 19 Temperature: 0.900000 Total energy: -392.930781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.930781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.008122 (E_RNA) where: Base-Base interactions energy: -266.756 where: short stacking energy: -121.652 Base-Backbone interact. energy: -0.587 local terms energy: -125.665050 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -382.993646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.993646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.997892 (E_RNA) where: Base-Base interactions energy: -256.620 where: short stacking energy: -115.445 Base-Backbone interact. energy: 0.139 local terms energy: -126.516346 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -31.614 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -375.090462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.090462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.135968 (E_RNA) where: Base-Base interactions energy: -257.530 where: short stacking energy: -113.775 Base-Backbone interact. energy: -0.941 local terms energy: -116.665425 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -368.665316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.665316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.826632 (E_RNA) where: Base-Base interactions energy: -251.727 where: short stacking energy: -111.159 Base-Backbone interact. energy: -0.440 local terms energy: -116.659561 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -33.069 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: 19 Temperature: 1.100000 Total energy: -361.413663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.413663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.636892 (E_RNA) where: Base-Base interactions energy: -245.936 where: short stacking energy: -108.352 Base-Backbone interact. energy: -0.626 local terms energy: -115.074913 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -34.279 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: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -348.798812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.798812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.912935 (E_RNA) where: Base-Base interactions energy: -245.721 where: short stacking energy: -112.234 Base-Backbone interact. energy: -0.026 local terms energy: -103.166226 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -341.566097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.566097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.076237 (E_RNA) where: Base-Base interactions energy: -235.598 where: short stacking energy: -100.624 Base-Backbone interact. energy: -0.064 local terms energy: -106.413565 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -28.914 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: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -349.989451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.989451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.752760 (E_RNA) where: Base-Base interactions energy: -235.372 where: short stacking energy: -107.134 Base-Backbone interact. energy: -0.303 local terms energy: -115.077648 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -324.381685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.381685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.609236 (E_RNA) where: Base-Base interactions energy: -215.153 where: short stacking energy: -93.380 Base-Backbone interact. energy: -0.326 local terms energy: -109.130079 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -261.205858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.205858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.473943 (E_RNA) where: Base-Base interactions energy: -191.712 where: short stacking energy: -74.013 Base-Backbone interact. energy: -0.442 local terms energy: -86.320769 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -17.053 Dist. restrs. and SS energy: 17.268 (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: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -401.801979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.801979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.036933 (E_RNA) where: Base-Base interactions energy: -273.220 where: short stacking energy: -121.966 Base-Backbone interact. energy: -0.102 local terms energy: -128.715334 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -390.553207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.553207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.740651 (E_RNA) where: Base-Base interactions energy: -253.369 where: short stacking energy: -116.789 Base-Backbone interact. energy: -0.487 local terms energy: -136.885276 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -36.505 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: 20 Temperature: 1.000000 Total energy: -369.124762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.124762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.585187 (E_RNA) where: Base-Base interactions energy: -255.530 where: short stacking energy: -112.556 Base-Backbone interact. energy: -0.612 local terms energy: -113.443783 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -33.531 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: 20 Temperature: 1.050000 Total energy: -379.025999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.025999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.121741 (E_RNA) where: Base-Base interactions energy: -259.208 where: short stacking energy: -116.524 Base-Backbone interact. energy: -0.000 local terms energy: -119.913413 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -35.706 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: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -360.074508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.074508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.074508 (E_RNA) where: Base-Base interactions energy: -243.707 where: short stacking energy: -105.981 Base-Backbone interact. energy: -0.089 local terms energy: -116.277966 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -355.483652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.483652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.699497 (E_RNA) where: Base-Base interactions energy: -236.453 where: short stacking energy: -105.242 Base-Backbone interact. energy: -0.096 local terms energy: -119.151342 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -343.030752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.030752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.527958 (E_RNA) where: Base-Base interactions energy: -241.795 where: short stacking energy: -102.284 Base-Backbone interact. energy: -0.283 local terms energy: -101.450504 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -27.863 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: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -352.030766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.030766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.268190 (E_RNA) where: Base-Base interactions energy: -242.514 where: short stacking energy: -112.506 Base-Backbone interact. energy: -0.044 local terms energy: -109.710728 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -32.779 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: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -314.186887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.186887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.431089 (E_RNA) where: Base-Base interactions energy: -234.402 where: short stacking energy: -96.068 Base-Backbone interact. energy: 0.673 local terms energy: -80.701960 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -12.293 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -24.630 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: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -271.499361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.499361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.829096 (E_RNA) where: Base-Base interactions energy: -188.962 where: short stacking energy: -70.160 Base-Backbone interact. energy: -0.126 local terms energy: -96.740720 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -20.102 Dist. restrs. and SS energy: 14.330 (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: 21 Temperature: 0.900000 Total energy: -390.880565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.880565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.996374 (E_RNA) where: Base-Base interactions energy: -267.959 where: short stacking energy: -115.663 Base-Backbone interact. energy: -0.011 local terms energy: -123.027058 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -34.376 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: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -379.746792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.746792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.231540 (E_RNA) where: Base-Base interactions energy: -257.076 where: short stacking energy: -110.711 Base-Backbone interact. energy: -0.242 local terms energy: -122.913156 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -387.318540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.318540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.399774 (E_RNA) where: Base-Base interactions energy: -263.073 where: short stacking energy: -115.908 Base-Backbone interact. energy: -0.002 local terms energy: -124.325547 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -373.445784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.445784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.796644 (E_RNA) where: Base-Base interactions energy: -250.199 where: short stacking energy: -108.746 Base-Backbone interact. energy: -0.001 local terms energy: -123.596252 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -357.071490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.071490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.556641 (E_RNA) where: Base-Base interactions energy: -240.137 where: short stacking energy: -108.370 Base-Backbone interact. energy: -0.007 local terms energy: -117.412385 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -34.965 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: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -355.293822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.293822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.374231 (E_RNA) where: Base-Base interactions energy: -239.993 where: short stacking energy: -101.865 Base-Backbone interact. energy: -0.360 local terms energy: -115.021077 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -34.638 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: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -346.761306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.761306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.602251 (E_RNA) where: Base-Base interactions energy: -225.838 where: short stacking energy: -99.711 Base-Backbone interact. energy: -0.012 local terms energy: -121.752229 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -330.622125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.622125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.099837 (E_RNA) where: Base-Base interactions energy: -217.720 where: short stacking energy: -96.089 Base-Backbone interact. energy: -0.418 local terms energy: -112.961619 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -27.598 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: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -342.183018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.183018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.930210 (E_RNA) where: Base-Base interactions energy: -240.592 where: short stacking energy: -100.633 Base-Backbone interact. energy: -0.014 local terms energy: -102.324318 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -32.482 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -285.013042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.013042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.646164 (E_RNA) where: Base-Base interactions energy: -203.452 where: short stacking energy: -85.991 Base-Backbone interact. energy: -0.855 local terms energy: -94.338291 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -25.930 Dist. restrs. and SS energy: 13.633 (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: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -393.101353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.101353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.194528 (E_RNA) where: Base-Base interactions energy: -273.731 where: short stacking energy: -120.276 Base-Backbone interact. energy: 0.067 local terms energy: -119.530721 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -35.265 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: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -393.209179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.209179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.354487 (E_RNA) where: Base-Base interactions energy: -266.768 where: short stacking energy: -117.478 Base-Backbone interact. energy: -1.123 local terms energy: -125.462707 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -34.317 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: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -373.635729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.635729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.649081 (E_RNA) where: Base-Base interactions energy: -263.245 where: short stacking energy: -112.469 Base-Backbone interact. energy: -0.114 local terms energy: -110.290243 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -32.537 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: 22 Temperature: 1.050000 Total energy: -377.151085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.151085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.328613 (E_RNA) where: Base-Base interactions energy: -250.906 where: short stacking energy: -115.794 Base-Backbone interact. energy: -0.084 local terms energy: -126.339142 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -38.740 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: 22 Temperature: 1.100000 Total energy: -365.086933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.086933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.250669 (E_RNA) where: Base-Base interactions energy: -253.815 where: short stacking energy: -117.775 Base-Backbone interact. energy: -0.001 local terms energy: -111.434100 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -34.802 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: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -369.228565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.228565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.311473 (E_RNA) where: Base-Base interactions energy: -247.173 where: short stacking energy: -114.330 Base-Backbone interact. energy: -0.630 local terms energy: -121.508688 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -35.310 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: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -337.403431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.403431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.724171 (E_RNA) where: Base-Base interactions energy: -224.884 where: short stacking energy: -96.668 Base-Backbone interact. energy: -0.144 local terms energy: -112.696571 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -31.595 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -339.608546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.608546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.714999 (E_RNA) where: Base-Base interactions energy: -236.675 where: short stacking energy: -107.602 Base-Backbone interact. energy: -0.070 local terms energy: -102.970337 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -34.408 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: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -320.485978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.485978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.912246 (E_RNA) where: Base-Base interactions energy: -223.776 where: short stacking energy: -104.173 Base-Backbone interact. energy: -0.018 local terms energy: -97.117540 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -27.834 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -278.904143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.904143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.361625 (E_RNA) where: Base-Base interactions energy: -198.464 where: short stacking energy: -86.115 Base-Backbone interact. energy: -0.955 local terms energy: -95.942669 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -22.865 Dist. restrs. and SS energy: 16.457 (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: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -396.343707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.343707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.369471 (E_RNA) where: Base-Base interactions energy: -267.273 where: short stacking energy: -121.020 Base-Backbone interact. energy: -0.001 local terms energy: -129.096057 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -36.877 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: 23 Temperature: 0.950000 Total energy: -379.415317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.415317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.515168 (E_RNA) where: Base-Base interactions energy: -264.463 where: short stacking energy: -114.263 Base-Backbone interact. energy: -0.090 local terms energy: -114.962005 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -32.653 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -390.963374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.963374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.007614 (E_RNA) where: Base-Base interactions energy: -266.001 where: short stacking energy: -117.438 Base-Backbone interact. energy: -0.033 local terms energy: -124.973684 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -36.133 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: 23 Temperature: 1.050000 Total energy: -378.190542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.190542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.533982 (E_RNA) where: Base-Base interactions energy: -255.387 where: short stacking energy: -115.671 Base-Backbone interact. energy: -0.324 local terms energy: -122.822785 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -366.364088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.364088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.550188 (E_RNA) where: Base-Base interactions energy: -246.861 where: short stacking energy: -113.787 Base-Backbone interact. energy: -0.137 local terms energy: -119.551760 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -32.841 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: 23 Temperature: 1.150000 Total energy: -365.312706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.312706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.404811 (E_RNA) where: Base-Base interactions energy: -251.114 where: short stacking energy: -106.515 Base-Backbone interact. energy: -0.546 local terms energy: -113.744990 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -31.318 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -347.054741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.054741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.255625 (E_RNA) where: Base-Base interactions energy: -232.674 where: short stacking energy: -94.387 Base-Backbone interact. energy: -0.012 local terms energy: -114.569852 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -34.294 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: 23 Temperature: 1.250000 Total energy: -343.511975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.511975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.762145 (E_RNA) where: Base-Base interactions energy: -239.119 where: short stacking energy: -98.707 Base-Backbone interact. energy: -0.164 local terms energy: -104.478857 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -344.503618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.503618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.565218 (E_RNA) where: Base-Base interactions energy: -236.472 where: short stacking energy: -99.328 Base-Backbone interact. energy: -0.908 local terms energy: -107.184533 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -272.649054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.649054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.193569 (E_RNA) where: Base-Base interactions energy: -187.093 where: short stacking energy: -78.129 Base-Backbone interact. energy: 1.145 local terms energy: -102.245488 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -24.366 Dist. restrs. and SS energy: 15.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -398.137120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.137120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.225159 (E_RNA) where: Base-Base interactions energy: -277.604 where: short stacking energy: -131.105 Base-Backbone interact. energy: -0.239 local terms energy: -120.381882 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -33.841 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: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -388.981816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.981816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.989217 (E_RNA) where: Base-Base interactions energy: -263.499 where: short stacking energy: -125.763 Base-Backbone interact. energy: -0.018 local terms energy: -125.472235 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -38.633 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: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -381.995776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.995776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.287116 (E_RNA) where: Base-Base interactions energy: -262.324 where: short stacking energy: -116.971 Base-Backbone interact. energy: -0.003 local terms energy: -119.959903 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -362.623054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.623054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.826184 (E_RNA) where: Base-Base interactions energy: -248.896 where: short stacking energy: -102.256 Base-Backbone interact. energy: -0.859 local terms energy: -113.070540 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -32.709 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -363.626480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.626480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.974294 (E_RNA) where: Base-Base interactions energy: -244.182 where: short stacking energy: -111.489 Base-Backbone interact. energy: -0.034 local terms energy: -119.757980 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -29.801 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -353.760356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.760356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.888801 (E_RNA) where: Base-Base interactions energy: -236.280 where: short stacking energy: -106.505 Base-Backbone interact. energy: -0.074 local terms energy: -117.534482 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -29.859 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: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -345.704180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.704180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.418549 (E_RNA) where: Base-Base interactions energy: -228.755 where: short stacking energy: -99.029 Base-Backbone interact. energy: -0.179 local terms energy: -117.484004 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -30.675 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: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -347.060011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.060011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.366422 (E_RNA) where: Base-Base interactions energy: -245.336 where: short stacking energy: -114.168 Base-Backbone interact. energy: -0.076 local terms energy: -101.954529 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -34.936 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: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -337.374596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.374596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.862998 (E_RNA) where: Base-Base interactions energy: -228.055 where: short stacking energy: -93.178 Base-Backbone interact. energy: -0.166 local terms energy: -109.642032 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -30.660 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -262.167801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.167801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.880933 (E_RNA) where: Base-Base interactions energy: -174.268 where: short stacking energy: -69.222 Base-Backbone interact. energy: -0.077 local terms energy: -98.535479 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: 10.713 (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: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -404.371984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.371984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.494534 (E_RNA) where: Base-Base interactions energy: -273.295 where: short stacking energy: -124.342 Base-Backbone interact. energy: -0.002 local terms energy: -131.198197 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -37.538 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: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -393.165377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.165377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.290646 (E_RNA) where: Base-Base interactions energy: -267.996 where: short stacking energy: -122.469 Base-Backbone interact. energy: -0.282 local terms energy: -125.012367 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -35.984 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: 25 Temperature: 1.000000 Total energy: -394.766129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.766129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.113501 (E_RNA) where: Base-Base interactions energy: -270.520 where: short stacking energy: -126.051 Base-Backbone interact. energy: -0.030 local terms energy: -124.563532 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -37.549 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: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -373.286779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.286779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.412006 (E_RNA) where: Base-Base interactions energy: -246.937 where: short stacking energy: -111.376 Base-Backbone interact. energy: -0.774 local terms energy: -125.701457 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -374.370202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.370202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.576714 (E_RNA) where: Base-Base interactions energy: -251.461 where: short stacking energy: -116.148 Base-Backbone interact. energy: -0.074 local terms energy: -123.041219 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -35.708 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: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -346.312134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.312134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.543991 (E_RNA) where: Base-Base interactions energy: -238.238 where: short stacking energy: -110.043 Base-Backbone interact. energy: -0.023 local terms energy: -108.282796 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -351.835133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.835133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.248411 (E_RNA) where: Base-Base interactions energy: -232.866 where: short stacking energy: -104.198 Base-Backbone interact. energy: -0.801 local terms energy: -118.580755 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -351.306371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.306371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.513748 (E_RNA) where: Base-Base interactions energy: -233.559 where: short stacking energy: -109.274 Base-Backbone interact. energy: -0.004 local terms energy: -117.951240 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -35.465 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: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -340.273053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.273053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.351783 (E_RNA) where: Base-Base interactions energy: -234.436 where: short stacking energy: -102.336 Base-Backbone interact. energy: 3.105 local terms energy: -109.020760 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -34.766 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: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -266.815387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.815387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.215388 (E_RNA) where: Base-Base interactions energy: -196.567 where: short stacking energy: -83.261 Base-Backbone interact. energy: -0.498 local terms energy: -84.149914 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -20.358 Dist. restrs. and SS energy: 14.400 (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: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -395.202313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.202313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.226337 (E_RNA) where: Base-Base interactions energy: -269.984 where: short stacking energy: -119.529 Base-Backbone interact. energy: -0.444 local terms energy: -124.798779 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -389.486085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.486085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.863783 (E_RNA) where: Base-Base interactions energy: -266.013 where: short stacking energy: -118.251 Base-Backbone interact. energy: 0.197 local terms energy: -124.047560 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -37.250 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: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -373.132027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.132027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.325811 (E_RNA) where: Base-Base interactions energy: -258.383 where: short stacking energy: -110.391 Base-Backbone interact. energy: -0.376 local terms energy: -114.567087 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -33.637 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: 26 Temperature: 1.050000 Total energy: -365.671496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.671496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.706939 (E_RNA) where: Base-Base interactions energy: -246.631 where: short stacking energy: -107.243 Base-Backbone interact. energy: -0.611 local terms energy: -118.464873 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -354.295548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.295548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.572681 (E_RNA) where: Base-Base interactions energy: -243.957 where: short stacking energy: -107.661 Base-Backbone interact. energy: -0.303 local terms energy: -110.312574 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -353.924815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.924815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.429391 (E_RNA) where: Base-Base interactions energy: -252.199 where: short stacking energy: -108.031 Base-Backbone interact. energy: 0.285 local terms energy: -102.515233 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -31.873 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: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -355.257833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.257833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.384761 (E_RNA) where: Base-Base interactions energy: -242.239 where: short stacking energy: -109.156 Base-Backbone interact. energy: -0.682 local terms energy: -112.464167 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -35.825 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: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -337.197899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.197899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.549635 (E_RNA) where: Base-Base interactions energy: -233.312 where: short stacking energy: -106.969 Base-Backbone interact. energy: -0.625 local terms energy: -103.613024 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -30.475 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: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -328.538239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.538239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.921363 (E_RNA) where: Base-Base interactions energy: -226.039 where: short stacking energy: -99.227 Base-Backbone interact. energy: -0.105 local terms energy: -102.777145 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -24.886 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -278.631460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.631460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.471749 (E_RNA) where: Base-Base interactions energy: -198.326 where: short stacking energy: -78.120 Base-Backbone interact. energy: -0.643 local terms energy: -94.502961 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -22.226 Dist. restrs. and SS energy: 14.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -394.492860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.492860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.881124 (E_RNA) where: Base-Base interactions energy: -267.728 where: short stacking energy: -116.874 Base-Backbone interact. energy: -0.929 local terms energy: -126.224189 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -33.128 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: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -382.261083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.261083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.557179 (E_RNA) where: Base-Base interactions energy: -257.271 where: short stacking energy: -113.666 Base-Backbone interact. energy: -0.490 local terms energy: -124.795964 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -36.286 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: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -370.030418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.030418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.120658 (E_RNA) where: Base-Base interactions energy: -248.773 where: short stacking energy: -105.453 Base-Backbone interact. energy: -1.026 local terms energy: -120.321437 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -375.462563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.462563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.504861 (E_RNA) where: Base-Base interactions energy: -253.492 where: short stacking energy: -110.761 Base-Backbone interact. energy: -0.769 local terms energy: -121.243363 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -35.602 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: 27 Temperature: 1.100000 Total energy: -362.939537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.939537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.258392 (E_RNA) where: Base-Base interactions energy: -245.613 where: short stacking energy: -108.360 Base-Backbone interact. energy: 0.408 local terms energy: -118.053248 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -32.788 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: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -350.329418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.329418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.806415 (E_RNA) where: Base-Base interactions energy: -231.181 where: short stacking energy: -106.033 Base-Backbone interact. energy: -0.829 local terms energy: -118.796492 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -28.317 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -347.114896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.114896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.315928 (E_RNA) where: Base-Base interactions energy: -241.096 where: short stacking energy: -110.444 Base-Backbone interact. energy: -0.158 local terms energy: -106.061468 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -30.506 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -343.406197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.406197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.811471 (E_RNA) where: Base-Base interactions energy: -239.322 where: short stacking energy: -103.794 Base-Backbone interact. energy: -0.002 local terms energy: -104.487775 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -29.983 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: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -332.015748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.015748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.281089 (E_RNA) where: Base-Base interactions energy: -220.291 where: short stacking energy: -102.237 Base-Backbone interact. energy: 2.443 local terms energy: -115.432485 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -31.618 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -289.662827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.662827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.160701 (E_RNA) where: Base-Base interactions energy: -196.142 where: short stacking energy: -82.160 Base-Backbone interact. energy: -0.056 local terms energy: -104.962227 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -22.619 Dist. restrs. and SS energy: 11.498 (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: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -391.443806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.443806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.637035 (E_RNA) where: Base-Base interactions energy: -263.058 where: short stacking energy: -117.299 Base-Backbone interact. energy: -0.298 local terms energy: -128.280856 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -35.042 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: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -379.659351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.659351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.723638 (E_RNA) where: Base-Base interactions energy: -264.023 where: short stacking energy: -115.718 Base-Backbone interact. energy: -0.059 local terms energy: -115.641769 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -31.639 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: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -379.556854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.556854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.627370 (E_RNA) where: Base-Base interactions energy: -257.558 where: short stacking energy: -111.988 Base-Backbone interact. energy: -0.005 local terms energy: -122.064269 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -385.132841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.132841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.153220 (E_RNA) where: Base-Base interactions energy: -276.498 where: short stacking energy: -118.684 Base-Backbone interact. energy: -0.029 local terms energy: -108.626180 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -32.525 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -367.374947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.374947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.879949 (E_RNA) where: Base-Base interactions energy: -252.656 where: short stacking energy: -111.200 Base-Backbone interact. energy: -0.104 local terms energy: -115.120514 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -362.341556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.341556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.564677 (E_RNA) where: Base-Base interactions energy: -248.583 where: short stacking energy: -106.071 Base-Backbone interact. energy: -0.187 local terms energy: -113.795618 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -335.634014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.634014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.638444 (E_RNA) where: Base-Base interactions energy: -236.258 where: short stacking energy: -97.155 Base-Backbone interact. energy: -0.089 local terms energy: -99.291432 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -351.810228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.810228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.308937 (E_RNA) where: Base-Base interactions energy: -238.559 where: short stacking energy: -101.569 Base-Backbone interact. energy: -0.003 local terms energy: -113.746926 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -320.901859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.901859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.103971 (E_RNA) where: Base-Base interactions energy: -214.470 where: short stacking energy: -92.349 Base-Backbone interact. energy: -0.122 local terms energy: -106.511187 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -26.702 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -246.898298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.898298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.450599 (E_RNA) where: Base-Base interactions energy: -180.812 where: short stacking energy: -73.835 Base-Backbone interact. energy: -0.266 local terms energy: -80.372483 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -20.133 Dist. restrs. and SS energy: 14.552 (S_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: -400.024360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.024360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.036157 (E_RNA) where: Base-Base interactions energy: -273.342 where: short stacking energy: -126.686 Base-Backbone interact. energy: -0.003 local terms energy: -126.690469 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -385.141373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.141373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.234684 (E_RNA) where: Base-Base interactions energy: -255.021 where: short stacking energy: -113.942 Base-Backbone interact. energy: -2.588 local terms energy: -127.625971 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -35.612 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -376.290131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.290131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.454628 (E_RNA) where: Base-Base interactions energy: -255.093 where: short stacking energy: -111.906 Base-Backbone interact. energy: -0.012 local terms energy: -121.349806 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -379.900930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.900930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.243398 (E_RNA) where: Base-Base interactions energy: -258.328 where: short stacking energy: -116.394 Base-Backbone interact. energy: -0.037 local terms energy: -121.878574 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -361.671035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.671035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.993495 (E_RNA) where: Base-Base interactions energy: -243.222 where: short stacking energy: -106.198 Base-Backbone interact. energy: -0.023 local terms energy: -118.748608 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -360.276955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.276955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.435390 (E_RNA) where: Base-Base interactions energy: -243.294 where: short stacking energy: -106.352 Base-Backbone interact. energy: -0.051 local terms energy: -117.090314 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -32.494 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: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -348.479624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.479624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.727028 (E_RNA) where: Base-Base interactions energy: -229.283 where: short stacking energy: -99.135 Base-Backbone interact. energy: -0.469 local terms energy: -118.975007 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -31.923 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -340.243029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.243029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.506841 (E_RNA) where: Base-Base interactions energy: -228.052 where: short stacking energy: -105.900 Base-Backbone interact. energy: -1.000 local terms energy: -111.454566 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -35.266 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -334.281654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.281654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.761794 (E_RNA) where: Base-Base interactions energy: -231.041 where: short stacking energy: -100.023 Base-Backbone interact. energy: -0.131 local terms energy: -103.590324 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -280.794938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.794938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.148169 (E_RNA) where: Base-Base interactions energy: -203.204 where: short stacking energy: -91.661 Base-Backbone interact. energy: 1.814 local terms energy: -99.757779 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: 20.353 (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: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -392.993160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.993160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.999009 (E_RNA) where: Base-Base interactions energy: -264.366 where: short stacking energy: -115.667 Base-Backbone interact. energy: -0.382 local terms energy: -128.251545 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -387.237549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.237549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.364512 (E_RNA) where: Base-Base interactions energy: -256.807 where: short stacking energy: -120.475 Base-Backbone interact. energy: -0.015 local terms energy: -130.542408 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -39.120 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: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -379.116069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.116069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.169430 (E_RNA) where: Base-Base interactions energy: -262.923 where: short stacking energy: -120.163 Base-Backbone interact. energy: -0.600 local terms energy: -115.646384 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -36.846 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: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -374.474452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.474452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.595736 (E_RNA) where: Base-Base interactions energy: -250.318 where: short stacking energy: -114.139 Base-Backbone interact. energy: -0.004 local terms energy: -124.273918 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -36.579 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: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -362.984573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.984573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.544497 (E_RNA) where: Base-Base interactions energy: -242.765 where: short stacking energy: -110.593 Base-Backbone interact. energy: -0.751 local terms energy: -120.028831 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -362.804157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.804157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.951710 (E_RNA) where: Base-Base interactions energy: -245.609 where: short stacking energy: -109.921 Base-Backbone interact. energy: -0.355 local terms energy: -116.988085 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -31.919 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: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -351.917320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.917320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.403003 (E_RNA) where: Base-Base interactions energy: -238.748 where: short stacking energy: -97.851 Base-Backbone interact. energy: -0.178 local terms energy: -113.476330 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -351.720921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.720921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.086458 (E_RNA) where: Base-Base interactions energy: -238.005 where: short stacking energy: -110.259 Base-Backbone interact. energy: -0.004 local terms energy: -114.077518 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -34.013 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: 30 Temperature: 1.300000 Total energy: -293.246991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.246991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.297135 (E_RNA) where: Base-Base interactions energy: -199.303 where: short stacking energy: -94.209 Base-Backbone interact. energy: -0.282 local terms energy: -105.711877 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -29.907 Dist. restrs. and SS energy: 12.050 (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: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -316.062294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.062294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.357682 (E_RNA) where: Base-Base interactions energy: -224.181 where: short stacking energy: -94.839 Base-Backbone interact. energy: 0.247 local terms energy: -92.422963 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -28.828 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: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -388.007786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.007786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.137323 (E_RNA) where: Base-Base interactions energy: -260.817 where: short stacking energy: -116.097 Base-Backbone interact. energy: -0.506 local terms energy: -126.814077 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -34.674 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: 31 Temperature: 0.950000 Total energy: -393.420893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.420893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.457381 (E_RNA) where: Base-Base interactions energy: -265.677 where: short stacking energy: -118.884 Base-Backbone interact. energy: -1.681 local terms energy: -126.098743 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -375.466491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.466491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.600005 (E_RNA) where: Base-Base interactions energy: -262.426 where: short stacking energy: -117.840 Base-Backbone interact. energy: -0.014 local terms energy: -113.160660 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -37.038 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: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -374.854666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.854666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.131606 (E_RNA) where: Base-Base interactions energy: -258.442 where: short stacking energy: -118.742 Base-Backbone interact. energy: -0.004 local terms energy: -116.684994 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -33.277 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: 31 Temperature: 1.100000 Total energy: -369.737560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.737560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.784606 (E_RNA) where: Base-Base interactions energy: -249.313 where: short stacking energy: -110.118 Base-Backbone interact. energy: -0.535 local terms energy: -119.936968 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -33.333 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: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -358.139655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.139655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.246978 (E_RNA) where: Base-Base interactions energy: -241.931 where: short stacking energy: -109.867 Base-Backbone interact. energy: -0.020 local terms energy: -116.296132 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -351.826391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.826391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.179752 (E_RNA) where: Base-Base interactions energy: -231.333 where: short stacking energy: -103.549 Base-Backbone interact. energy: 0.080 local terms energy: -120.925981 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -306.326166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.326166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.432947 (E_RNA) where: Base-Base interactions energy: -216.672 where: short stacking energy: -85.500 Base-Backbone interact. energy: -0.294 local terms energy: -89.466719 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -23.096 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: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -311.605563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.605563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.634785 (E_RNA) where: Base-Base interactions energy: -207.282 where: short stacking energy: -84.016 Base-Backbone interact. energy: -1.189 local terms energy: -103.163854 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -30.673 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: 31 Temperature: 1.350000 Total energy: -319.415745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.415745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.717223 (E_RNA) where: Base-Base interactions energy: -210.190 where: short stacking energy: -87.887 Base-Backbone interact. energy: 0.400 local terms energy: -109.927186 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -26.271 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -395.276127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.276127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.430291 (E_RNA) where: Base-Base interactions energy: -268.411 where: short stacking energy: -120.819 Base-Backbone interact. energy: -0.716 local terms energy: -126.302632 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -37.793 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: 32 Temperature: 0.950000 Total energy: -388.892537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.892537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.961172 (E_RNA) where: Base-Base interactions energy: -261.143 where: short stacking energy: -121.932 Base-Backbone interact. energy: -0.650 local terms energy: -127.168582 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -376.044556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.044556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.090982 (E_RNA) where: Base-Base interactions energy: -252.841 where: short stacking energy: -116.047 Base-Backbone interact. energy: -0.038 local terms energy: -123.211659 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -372.844529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.844529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.049953 (E_RNA) where: Base-Base interactions energy: -251.429 where: short stacking energy: -116.126 Base-Backbone interact. energy: -0.001 local terms energy: -121.619556 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -35.141 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: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -364.233691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.233691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.277995 (E_RNA) where: Base-Base interactions energy: -245.448 where: short stacking energy: -107.356 Base-Backbone interact. energy: -0.268 local terms energy: -118.562616 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -32.647 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: 32 Temperature: 1.150000 Total energy: -350.252084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.252084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.420284 (E_RNA) where: Base-Base interactions energy: -238.653 where: short stacking energy: -99.252 Base-Backbone interact. energy: -0.051 local terms energy: -111.715547 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -330.925676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.925676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.970261 (E_RNA) where: Base-Base interactions energy: -229.681 where: short stacking energy: -96.288 Base-Backbone interact. energy: -0.445 local terms energy: -100.844199 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -24.865 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: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -348.442517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.442517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.744214 (E_RNA) where: Base-Base interactions energy: -236.094 where: short stacking energy: -108.507 Base-Backbone interact. energy: -0.798 local terms energy: -111.852302 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -33.038 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: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -333.689233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.689233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.817129 (E_RNA) where: Base-Base interactions energy: -235.059 where: short stacking energy: -102.803 Base-Backbone interact. energy: -0.257 local terms energy: -98.501234 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -326.939693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.939693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.988878 (E_RNA) where: Base-Base interactions energy: -222.557 where: short stacking energy: -99.846 Base-Backbone interact. energy: -0.119 local terms energy: -105.312991 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -30.472 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -397.037165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.037165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.074413 (E_RNA) where: Base-Base interactions energy: -262.388 where: short stacking energy: -122.819 Base-Backbone interact. energy: -0.640 local terms energy: -134.046711 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -382.114962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.114962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.114962 (E_RNA) where: Base-Base interactions energy: -252.148 where: short stacking energy: -109.646 Base-Backbone interact. energy: -0.576 local terms energy: -129.390584 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -34.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -373.637489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.637489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.722775 (E_RNA) where: Base-Base interactions energy: -260.027 where: short stacking energy: -112.280 Base-Backbone interact. energy: -0.002 local terms energy: -113.694140 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -33.089 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -360.853160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.853160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.971161 (E_RNA) where: Base-Base interactions energy: -244.484 where: short stacking energy: -110.320 Base-Backbone interact. energy: -0.357 local terms energy: -116.129697 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -32.873 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: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -364.054598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.054598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.236212 (E_RNA) where: Base-Base interactions energy: -248.821 where: short stacking energy: -111.025 Base-Backbone interact. energy: -0.120 local terms energy: -115.295073 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -31.403 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: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -340.914040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.914040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.153649 (E_RNA) where: Base-Base interactions energy: -235.863 where: short stacking energy: -89.524 Base-Backbone interact. energy: -0.540 local terms energy: -104.750233 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -25.241 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: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -352.793808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.793808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.001393 (E_RNA) where: Base-Base interactions energy: -240.055 where: short stacking energy: -111.388 Base-Backbone interact. energy: -0.186 local terms energy: -112.760548 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -29.100 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: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -344.721285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.721285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.034138 (E_RNA) where: Base-Base interactions energy: -231.946 where: short stacking energy: -105.273 Base-Backbone interact. energy: -0.070 local terms energy: -113.017999 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -325.585042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.585042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.751647 (E_RNA) where: Base-Base interactions energy: -233.683 where: short stacking energy: -105.864 Base-Backbone interact. energy: -0.001 local terms energy: -92.068360 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -28.892 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: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -294.169835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.169835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.157429 (E_RNA) where: Base-Base interactions energy: -196.872 where: short stacking energy: -84.065 Base-Backbone interact. energy: -0.116 local terms energy: -98.169219 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -20.713 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -394.210505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.210505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.332553 (E_RNA) where: Base-Base interactions energy: -260.532 where: short stacking energy: -118.631 Base-Backbone interact. energy: -0.706 local terms energy: -133.094610 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -38.533 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: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -392.078486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.078486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.199191 (E_RNA) where: Base-Base interactions energy: -265.382 where: short stacking energy: -120.725 Base-Backbone interact. energy: -0.000 local terms energy: -126.816568 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -366.986046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.986046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.146140 (E_RNA) where: Base-Base interactions energy: -248.797 where: short stacking energy: -111.092 Base-Backbone interact. energy: -0.100 local terms energy: -118.249381 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -34.670 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: 34 Temperature: 1.050000 Total energy: -369.886056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.886056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.015028 (E_RNA) where: Base-Base interactions energy: -251.674 where: short stacking energy: -112.171 Base-Backbone interact. energy: -0.585 local terms energy: -117.755536 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -35.038 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: 34 Temperature: 1.100000 Total energy: -363.767160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.767160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.970827 (E_RNA) where: Base-Base interactions energy: -246.394 where: short stacking energy: -114.258 Base-Backbone interact. energy: -0.543 local terms energy: -117.033690 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -35.857 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: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -350.770422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.770422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.086356 (E_RNA) where: Base-Base interactions energy: -237.818 where: short stacking energy: -105.225 Base-Backbone interact. energy: -0.000 local terms energy: -113.267802 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -341.304152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.304152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.475521 (E_RNA) where: Base-Base interactions energy: -235.262 where: short stacking energy: -101.267 Base-Backbone interact. energy: -0.153 local terms energy: -106.060466 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -30.096 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -339.317415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.317415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.746097 (E_RNA) where: Base-Base interactions energy: -236.907 where: short stacking energy: -107.301 Base-Backbone interact. energy: 1.197 local terms energy: -104.036438 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -275.420019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.420019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.660812 (E_RNA) where: Base-Base interactions energy: -184.227 where: short stacking energy: -74.510 Base-Backbone interact. energy: -0.136 local terms energy: -92.297905 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -22.444 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -301.497220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.497220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.925589 (E_RNA) where: Base-Base interactions energy: -202.948 where: short stacking energy: -79.196 Base-Backbone interact. energy: -0.379 local terms energy: -98.598135 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -399.402348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.402348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.421551 (E_RNA) where: Base-Base interactions energy: -276.171 where: short stacking energy: -120.655 Base-Backbone interact. energy: -0.168 local terms energy: -123.081901 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -33.061 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -375.733366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.733366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.855655 (E_RNA) where: Base-Base interactions energy: -251.815 where: short stacking energy: -122.045 Base-Backbone interact. energy: -0.068 local terms energy: -123.973252 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -36.410 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: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -384.542987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.542987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.707429 (E_RNA) where: Base-Base interactions energy: -260.830 where: short stacking energy: -122.472 Base-Backbone interact. energy: -1.491 local terms energy: -122.386957 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -367.166882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.166882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.433896 (E_RNA) where: Base-Base interactions energy: -249.248 where: short stacking energy: -115.515 Base-Backbone interact. energy: -0.047 local terms energy: -118.139217 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -367.525378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.525378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.811460 (E_RNA) where: Base-Base interactions energy: -239.358 where: short stacking energy: -107.292 Base-Backbone interact. energy: -0.105 local terms energy: -128.348838 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -34.137 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: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -350.172953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.172953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.366600 (E_RNA) where: Base-Base interactions energy: -231.615 where: short stacking energy: -101.848 Base-Backbone interact. energy: -0.368 local terms energy: -118.383711 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -344.753100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.753100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.296026 (E_RNA) where: Base-Base interactions energy: -241.741 where: short stacking energy: -106.106 Base-Backbone interact. energy: -0.103 local terms energy: -103.452345 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -31.159 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: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -339.392266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.392266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.543070 (E_RNA) where: Base-Base interactions energy: -242.551 where: short stacking energy: -108.410 Base-Backbone interact. energy: -0.033 local terms energy: -96.959235 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -33.054 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -316.691774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.691774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.601530 (E_RNA) where: Base-Base interactions energy: -218.741 where: short stacking energy: -100.392 Base-Backbone interact. energy: -0.040 local terms energy: -98.820232 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -11.633 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -324.975546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.975546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.167697 (E_RNA) where: Base-Base interactions energy: -225.518 where: short stacking energy: -97.176 Base-Backbone interact. energy: -0.636 local terms energy: -99.013794 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -13.521 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -29.547 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -391.359459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.359459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.429108 (E_RNA) where: Base-Base interactions energy: -262.044 where: short stacking energy: -118.952 Base-Backbone interact. energy: -0.006 local terms energy: -129.379294 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -35.750 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: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -387.204759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.204759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.277816 (E_RNA) where: Base-Base interactions energy: -261.345 where: short stacking energy: -113.542 Base-Backbone interact. energy: -0.001 local terms energy: -125.931822 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -34.260 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: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -389.182069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.182069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.310850 (E_RNA) where: Base-Base interactions energy: -262.465 where: short stacking energy: -113.922 Base-Backbone interact. energy: -0.089 local terms energy: -126.756508 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -376.391912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.391912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.557502 (E_RNA) where: Base-Base interactions energy: -252.944 where: short stacking energy: -119.375 Base-Backbone interact. energy: -0.017 local terms energy: -123.596408 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -37.948 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: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -359.376391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.376391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.791573 (E_RNA) where: Base-Base interactions energy: -247.365 where: short stacking energy: -112.016 Base-Backbone interact. energy: -0.002 local terms energy: -112.424051 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -368.862652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.862652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.866498 (E_RNA) where: Base-Base interactions energy: -247.794 where: short stacking energy: -109.630 Base-Backbone interact. energy: -0.049 local terms energy: -121.023160 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -28.194 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -349.108513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.108513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.244419 (E_RNA) where: Base-Base interactions energy: -237.005 where: short stacking energy: -98.586 Base-Backbone interact. energy: -0.420 local terms energy: -111.819340 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -33.496 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: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -343.940322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.940322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.948948 (E_RNA) where: Base-Base interactions energy: -230.699 where: short stacking energy: -99.277 Base-Backbone interact. energy: -0.311 local terms energy: -112.939424 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -32.482 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -328.223763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.223763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.407034 (E_RNA) where: Base-Base interactions energy: -222.992 where: short stacking energy: -97.003 Base-Backbone interact. energy: -0.607 local terms energy: -104.807592 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -26.939 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: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -313.660827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.660827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.856913 (E_RNA) where: Base-Base interactions energy: -220.842 where: short stacking energy: -83.902 Base-Backbone interact. energy: -0.034 local terms energy: -92.981261 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -28.780 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: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -379.603864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.603864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.693008 (E_RNA) where: Base-Base interactions energy: -259.827 where: short stacking energy: -118.642 Base-Backbone interact. energy: -0.754 local terms energy: -119.112605 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -35.485 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: 37 Temperature: 0.950000 Total energy: -372.175984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.175984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.231640 (E_RNA) where: Base-Base interactions energy: -249.595 where: short stacking energy: -114.293 Base-Backbone interact. energy: -0.041 local terms energy: -122.595717 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -384.276575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.276575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.377231 (E_RNA) where: Base-Base interactions energy: -257.272 where: short stacking energy: -115.716 Base-Backbone interact. energy: -0.085 local terms energy: -127.020136 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -37.141 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: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -377.407299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.407299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.503132 (E_RNA) where: Base-Base interactions energy: -257.325 where: short stacking energy: -114.541 Base-Backbone interact. energy: -0.049 local terms energy: -120.128974 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -373.490132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.490132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.826518 (E_RNA) where: Base-Base interactions energy: -253.624 where: short stacking energy: -118.411 Base-Backbone interact. energy: -0.015 local terms energy: -120.188093 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -35.409 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -349.750855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.750855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.940489 (E_RNA) where: Base-Base interactions energy: -244.455 where: short stacking energy: -108.871 Base-Backbone interact. energy: -0.089 local terms energy: -105.395710 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -30.115 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: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -360.940809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.940809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.991274 (E_RNA) where: Base-Base interactions energy: -253.752 where: short stacking energy: -100.018 Base-Backbone interact. energy: -0.113 local terms energy: -107.126582 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -34.289 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: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -343.195598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.195598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.278703 (E_RNA) where: Base-Base interactions energy: -241.372 where: short stacking energy: -106.979 Base-Backbone interact. energy: -0.438 local terms energy: -101.468265 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -28.046 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: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -325.193478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.193478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.449634 (E_RNA) where: Base-Base interactions energy: -217.394 where: short stacking energy: -92.457 Base-Backbone interact. energy: -0.027 local terms energy: -108.029160 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -29.600 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -328.475573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.475573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.951981 (E_RNA) where: Base-Base interactions energy: -226.579 where: short stacking energy: -96.226 Base-Backbone interact. energy: -0.622 local terms energy: -102.751232 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -393.379305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.379305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.475495 (E_RNA) where: Base-Base interactions energy: -267.230 where: short stacking energy: -119.494 Base-Backbone interact. energy: -0.000 local terms energy: -126.245576 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -35.859 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: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -381.714118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.714118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.843425 (E_RNA) where: Base-Base interactions energy: -262.087 where: short stacking energy: -118.564 Base-Backbone interact. energy: -0.020 local terms energy: -119.736022 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -378.412092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.412092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.622752 (E_RNA) where: Base-Base interactions energy: -252.123 where: short stacking energy: -115.586 Base-Backbone interact. energy: 0.040 local terms energy: -126.540346 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -37.585 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: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -366.710004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.710004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.252495 (E_RNA) where: Base-Base interactions energy: -253.650 where: short stacking energy: -109.283 Base-Backbone interact. energy: -0.212 local terms energy: -113.390359 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -31.132 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -366.880420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.880420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.947885 (E_RNA) where: Base-Base interactions energy: -252.668 where: short stacking energy: -111.573 Base-Backbone interact. energy: -0.029 local terms energy: -114.250846 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -356.734861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.734861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.740429 (E_RNA) where: Base-Base interactions energy: -248.186 where: short stacking energy: -105.702 Base-Backbone interact. energy: -0.046 local terms energy: -108.508128 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -32.335 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: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -362.490100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.490100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.634436 (E_RNA) where: Base-Base interactions energy: -250.425 where: short stacking energy: -108.690 Base-Backbone interact. energy: -0.157 local terms energy: -112.052310 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -340.651857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.651857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.760718 (E_RNA) where: Base-Base interactions energy: -234.737 where: short stacking energy: -106.012 Base-Backbone interact. energy: 0.234 local terms energy: -106.257242 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -12.959 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -30.764 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: 38 Temperature: 1.300000 Total energy: -334.398222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.398222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.601040 (E_RNA) where: Base-Base interactions energy: -217.999 where: short stacking energy: -92.322 Base-Backbone interact. energy: 0.153 local terms energy: -116.755199 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -30.858 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: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -343.509585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.509585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.984025 (E_RNA) where: Base-Base interactions energy: -224.029 where: short stacking energy: -100.024 Base-Backbone interact. energy: -0.019 local terms energy: -119.936167 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -32.523 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: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -398.268560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.268560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.380829 (E_RNA) where: Base-Base interactions energy: -270.325 where: short stacking energy: -122.234 Base-Backbone interact. energy: 0.025 local terms energy: -128.080403 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -386.483935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.483935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.533135 (E_RNA) where: Base-Base interactions energy: -265.972 where: short stacking energy: -120.382 Base-Backbone interact. energy: -0.403 local terms energy: -120.158150 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -31.063 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -378.779462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.779462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.531118 (E_RNA) where: Base-Base interactions energy: -254.321 where: short stacking energy: -118.753 Base-Backbone interact. energy: -0.141 local terms energy: -125.069464 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -368.675959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.675959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.908631 (E_RNA) where: Base-Base interactions energy: -246.452 where: short stacking energy: -115.473 Base-Backbone interact. energy: -0.016 local terms energy: -122.440945 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -363.574953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.574953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.971514 (E_RNA) where: Base-Base interactions energy: -245.902 where: short stacking energy: -110.414 Base-Backbone interact. energy: -0.094 local terms energy: -117.975620 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -34.946 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: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -346.835327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.835327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.769370 (E_RNA) where: Base-Base interactions energy: -239.008 where: short stacking energy: -111.508 Base-Backbone interact. energy: -0.307 local terms energy: -108.454620 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -355.168177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.168177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.395419 (E_RNA) where: Base-Base interactions energy: -247.243 where: short stacking energy: -109.090 Base-Backbone interact. energy: -0.307 local terms energy: -107.845818 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -334.507525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.507525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.699097 (E_RNA) where: Base-Base interactions energy: -232.181 where: short stacking energy: -100.488 Base-Backbone interact. energy: -0.017 local terms energy: -102.500530 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -30.532 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: 39 Temperature: 1.300000 Total energy: -330.487304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.487304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.601983 (E_RNA) where: Base-Base interactions energy: -225.221 where: short stacking energy: -92.530 Base-Backbone interact. energy: -0.201 local terms energy: -105.179772 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -28.614 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: 39 Temperature: 1.350000 Total energy: -319.289362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.289362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.794739 (E_RNA) where: Base-Base interactions energy: -213.768 where: short stacking energy: -93.309 Base-Backbone interact. energy: -1.563 local terms energy: -104.463742 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -27.728 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: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -392.032974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.032974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.169155 (E_RNA) where: Base-Base interactions energy: -267.453 where: short stacking energy: -117.997 Base-Backbone interact. energy: -1.998 local terms energy: -122.718761 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -36.246 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: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -389.349683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.349683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.487353 (E_RNA) where: Base-Base interactions energy: -259.684 where: short stacking energy: -114.594 Base-Backbone interact. energy: -0.022 local terms energy: -129.781217 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -35.484 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: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -377.422602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.422602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.857908 (E_RNA) where: Base-Base interactions energy: -258.610 where: short stacking energy: -114.683 Base-Backbone interact. energy: -0.007 local terms energy: -119.241446 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -361.145827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.145827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.446543 (E_RNA) where: Base-Base interactions energy: -247.819 where: short stacking energy: -110.316 Base-Backbone interact. energy: -0.641 local terms energy: -112.986251 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -30.649 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -373.059874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.059874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.396497 (E_RNA) where: Base-Base interactions energy: -253.205 where: short stacking energy: -110.768 Base-Backbone interact. energy: -0.007 local terms energy: -120.184799 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -354.615593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.615593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.677044 (E_RNA) where: Base-Base interactions energy: -242.871 where: short stacking energy: -103.891 Base-Backbone interact. energy: -0.289 local terms energy: -111.517078 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -26.680 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: 40 Temperature: 1.200000 Total energy: -373.386809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.386809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.456458 (E_RNA) where: Base-Base interactions energy: -251.622 where: short stacking energy: -119.008 Base-Backbone interact. energy: -0.065 local terms energy: -121.769651 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -34.373 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: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -338.650725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.650725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.173657 (E_RNA) where: Base-Base interactions energy: -225.461 where: short stacking energy: -102.810 Base-Backbone interact. energy: -0.284 local terms energy: -113.429149 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -31.736 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -340.362509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.362509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.545788 (E_RNA) where: Base-Base interactions energy: -232.163 where: short stacking energy: -100.169 Base-Backbone interact. energy: -0.555 local terms energy: -107.828357 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -28.962 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -329.082599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.082599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.133939 (E_RNA) where: Base-Base interactions energy: -228.499 where: short stacking energy: -103.853 Base-Backbone interact. energy: -1.163 local terms energy: -100.471253 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -32.347 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -380.869035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.869035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.953998 (E_RNA) where: Base-Base interactions energy: -253.493 where: short stacking energy: -118.948 Base-Backbone interact. energy: -0.295 local terms energy: -127.166160 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -377.137395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.137395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.404519 (E_RNA) where: Base-Base interactions energy: -261.937 where: short stacking energy: -112.016 Base-Backbone interact. energy: -0.400 local terms energy: -115.067064 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -380.310731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.310731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.371352 (E_RNA) where: Base-Base interactions energy: -259.762 where: short stacking energy: -129.573 Base-Backbone interact. energy: -0.705 local terms energy: -119.904093 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -36.919 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: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -370.341306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.341306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.405084 (E_RNA) where: Base-Base interactions energy: -256.385 where: short stacking energy: -114.611 Base-Backbone interact. energy: -0.510 local terms energy: -113.510377 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -35.179 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: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -364.440069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.440069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.008658 (E_RNA) where: Base-Base interactions energy: -237.145 where: short stacking energy: -104.469 Base-Backbone interact. energy: 0.172 local terms energy: -128.035923 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -360.286596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.286596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.339241 (E_RNA) where: Base-Base interactions energy: -249.061 where: short stacking energy: -103.146 Base-Backbone interact. energy: -0.007 local terms energy: -111.270997 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -34.367 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -350.103890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.103890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.270661 (E_RNA) where: Base-Base interactions energy: -235.131 where: short stacking energy: -101.532 Base-Backbone interact. energy: -0.162 local terms energy: -114.977459 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -33.293 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: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -343.647799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.647799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.898158 (E_RNA) where: Base-Base interactions energy: -233.119 where: short stacking energy: -104.268 Base-Backbone interact. energy: -0.007 local terms energy: -110.771733 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -29.284 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -328.496387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.496387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.108003 (E_RNA) where: Base-Base interactions energy: -222.454 where: short stacking energy: -94.630 Base-Backbone interact. energy: -0.157 local terms energy: -106.496424 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -30.883 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: 41 Temperature: 1.350000 Total energy: -324.441558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.441558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.900455 (E_RNA) where: Base-Base interactions energy: -231.625 where: short stacking energy: -107.411 Base-Backbone interact. energy: 0.036 local terms energy: -93.311059 where: bonds (distance) C4'-P energy: -8.982 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -32.328 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: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -400.718868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.718868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.763882 (E_RNA) where: Base-Base interactions energy: -272.380 where: short stacking energy: -124.120 Base-Backbone interact. energy: 0.300 local terms energy: -128.683212 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -35.146 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: 42 Temperature: 0.950000 Total energy: -389.400272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.400272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.520082 (E_RNA) where: Base-Base interactions energy: -262.593 where: short stacking energy: -124.411 Base-Backbone interact. energy: -0.398 local terms energy: -126.529091 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -36.747 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: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -375.392611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.392611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.927865 (E_RNA) where: Base-Base interactions energy: -253.578 where: short stacking energy: -119.184 Base-Backbone interact. energy: -0.017 local terms energy: -122.333012 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -361.109565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.109565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.274892 (E_RNA) where: Base-Base interactions energy: -249.175 where: short stacking energy: -104.021 Base-Backbone interact. energy: -0.212 local terms energy: -111.888661 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -28.019 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -353.652658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.652658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.011933 (E_RNA) where: Base-Base interactions energy: -237.313 where: short stacking energy: -97.531 Base-Backbone interact. energy: -0.283 local terms energy: -116.416400 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -31.066 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -364.038905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.038905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.086453 (E_RNA) where: Base-Base interactions energy: -243.671 where: short stacking energy: -108.693 Base-Backbone interact. energy: -1.167 local terms energy: -119.248316 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -35.568 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: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -341.615159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.615159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.253220 (E_RNA) where: Base-Base interactions energy: -229.622 where: short stacking energy: -106.595 Base-Backbone interact. energy: -1.214 local terms energy: -111.417969 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -30.051 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: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -345.643124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.643124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.778185 (E_RNA) where: Base-Base interactions energy: -227.264 where: short stacking energy: -106.338 Base-Backbone interact. energy: -0.197 local terms energy: -118.316764 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -33.564 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: 42 Temperature: 1.300000 Total energy: -327.145364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.145364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.321115 (E_RNA) where: Base-Base interactions energy: -225.457 where: short stacking energy: -98.426 Base-Backbone interact. energy: -0.267 local terms energy: -101.597831 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -29.684 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: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -282.777955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.777955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.743944 (E_RNA) where: Base-Base interactions energy: -194.067 where: short stacking energy: -79.365 Base-Backbone interact. energy: -0.199 local terms energy: -89.477717 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -21.284 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -395.745463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.745463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.041953 (E_RNA) where: Base-Base interactions energy: -263.666 where: short stacking energy: -119.553 Base-Backbone interact. energy: -0.789 local terms energy: -131.587203 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -38.057 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: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -390.332076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.332076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.388350 (E_RNA) where: Base-Base interactions energy: -270.625 where: short stacking energy: -115.975 Base-Backbone interact. energy: -0.038 local terms energy: -119.725524 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -36.300 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: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -381.816141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.816141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.216474 (E_RNA) where: Base-Base interactions energy: -264.921 where: short stacking energy: -124.467 Base-Backbone interact. energy: -0.038 local terms energy: -117.256814 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -370.738264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.738264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.896149 (E_RNA) where: Base-Base interactions energy: -250.221 where: short stacking energy: -109.336 Base-Backbone interact. energy: -0.206 local terms energy: -120.469534 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -33.789 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: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -361.094772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.094772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.326726 (E_RNA) where: Base-Base interactions energy: -247.625 where: short stacking energy: -117.373 Base-Backbone interact. energy: -0.300 local terms energy: -113.401867 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -334.946651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.946651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.314236 (E_RNA) where: Base-Base interactions energy: -227.145 where: short stacking energy: -97.625 Base-Backbone interact. energy: -0.206 local terms energy: -107.963262 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -27.024 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: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -356.100020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.100020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.353287 (E_RNA) where: Base-Base interactions energy: -243.003 where: short stacking energy: -110.093 Base-Backbone interact. energy: 0.707 local terms energy: -114.057907 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -33.434 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -340.774376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.774376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.033616 (E_RNA) where: Base-Base interactions energy: -228.918 where: short stacking energy: -99.395 Base-Backbone interact. energy: -0.071 local terms energy: -112.045135 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -31.579 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -322.248793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.248793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.487789 (E_RNA) where: Base-Base interactions energy: -216.255 where: short stacking energy: -90.874 Base-Backbone interact. energy: -0.570 local terms energy: -105.662238 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -27.977 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: 43 Temperature: 1.350000 Total energy: -254.528278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.528278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.804509 (E_RNA) where: Base-Base interactions energy: -166.920 where: short stacking energy: -71.495 Base-Backbone interact. energy: -0.059 local terms energy: -89.825767 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -20.254 Dist. restrs. and SS energy: 2.276 (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: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -375.137142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.137142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.188948 (E_RNA) where: Base-Base interactions energy: -255.967 where: short stacking energy: -108.855 Base-Backbone interact. energy: -1.507 local terms energy: -117.714978 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -391.967109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.967109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.144376 (E_RNA) where: Base-Base interactions energy: -270.413 where: short stacking energy: -117.518 Base-Backbone interact. energy: -0.084 local terms energy: -121.647263 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -32.585 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: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -376.725330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.725330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.902305 (E_RNA) where: Base-Base interactions energy: -257.408 where: short stacking energy: -113.240 Base-Backbone interact. energy: -0.302 local terms energy: -119.192491 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -35.588 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: 44 Temperature: 1.050000 Total energy: -375.158957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.158957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.278809 (E_RNA) where: Base-Base interactions energy: -247.262 where: short stacking energy: -111.045 Base-Backbone interact. energy: -0.314 local terms energy: -127.702345 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -352.163590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.163590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.172353 (E_RNA) where: Base-Base interactions energy: -238.537 where: short stacking energy: -103.854 Base-Backbone interact. energy: 0.004 local terms energy: -113.638984 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -31.258 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -359.821550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.821550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.954427 (E_RNA) where: Base-Base interactions energy: -248.195 where: short stacking energy: -112.210 Base-Backbone interact. energy: -0.023 local terms energy: -111.736311 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -33.166 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -335.983034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.983034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.386134 (E_RNA) where: Base-Base interactions energy: -230.940 where: short stacking energy: -105.504 Base-Backbone interact. energy: -0.022 local terms energy: -105.423776 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -32.233 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: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -344.261843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.261843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.896874 (E_RNA) where: Base-Base interactions energy: -233.439 where: short stacking energy: -104.575 Base-Backbone interact. energy: -0.764 local terms energy: -110.693449 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -34.720 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: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -276.353750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.353750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.712538 (E_RNA) where: Base-Base interactions energy: -181.372 where: short stacking energy: -81.243 Base-Backbone interact. energy: -0.333 local terms energy: -98.007762 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -21.034 Dist. restrs. and SS energy: 3.359 (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: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -318.429054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.429054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.646028 (E_RNA) where: Base-Base interactions energy: -220.632 where: short stacking energy: -91.684 Base-Backbone interact. energy: -0.176 local terms energy: -97.837931 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -25.806 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -385.062362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.062362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.157798 (E_RNA) where: Base-Base interactions energy: -264.378 where: short stacking energy: -115.925 Base-Backbone interact. energy: -0.036 local terms energy: -120.744114 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -33.122 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: 45 Temperature: 0.950000 Total energy: -381.720198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.720198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.820098 (E_RNA) where: Base-Base interactions energy: -261.013 where: short stacking energy: -112.019 Base-Backbone interact. energy: -0.163 local terms energy: -120.644188 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -382.053456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.053456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.239395 (E_RNA) where: Base-Base interactions energy: -263.947 where: short stacking energy: -123.282 Base-Backbone interact. energy: -0.002 local terms energy: -118.289763 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -374.928948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.928948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.091604 (E_RNA) where: Base-Base interactions energy: -263.861 where: short stacking energy: -118.043 Base-Backbone interact. energy: -0.004 local terms energy: -111.226381 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -33.024 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: 45 Temperature: 1.100000 Total energy: -360.365280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.365280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.408146 (E_RNA) where: Base-Base interactions energy: -252.844 where: short stacking energy: -100.104 Base-Backbone interact. energy: -1.237 local terms energy: -106.327602 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -29.231 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: 45 Temperature: 1.150000 Total energy: -355.812418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.812418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.845804 (E_RNA) where: Base-Base interactions energy: -247.070 where: short stacking energy: -107.943 Base-Backbone interact. energy: -0.164 local terms energy: -108.611074 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -29.718 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -353.199503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.199503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.381418 (E_RNA) where: Base-Base interactions energy: -240.387 where: short stacking energy: -103.734 Base-Backbone interact. energy: -0.361 local terms energy: -112.633024 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -32.864 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -323.388240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.388240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.589428 (E_RNA) where: Base-Base interactions energy: -224.748 where: short stacking energy: -95.214 Base-Backbone interact. energy: -1.116 local terms energy: -97.725746 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -11.194 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -29.117 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -331.306046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.306046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.614325 (E_RNA) where: Base-Base interactions energy: -228.735 where: short stacking energy: -98.566 Base-Backbone interact. energy: -0.134 local terms energy: -102.745686 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -338.603002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.603002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.807600 (E_RNA) where: Base-Base interactions energy: -230.893 where: short stacking energy: -105.770 Base-Backbone interact. energy: -0.175 local terms energy: -107.739468 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -5.471 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -396.182570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.182570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.228109 (E_RNA) where: Base-Base interactions energy: -265.673 where: short stacking energy: -116.934 Base-Backbone interact. energy: -1.377 local terms energy: -129.177949 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -39.318 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: 46 Temperature: 0.950000 Total energy: -385.896257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.896257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.195327 (E_RNA) where: Base-Base interactions energy: -252.616 where: short stacking energy: -117.608 Base-Backbone interact. energy: -0.004 local terms energy: -133.575478 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -385.788343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.788343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.928796 (E_RNA) where: Base-Base interactions energy: -258.950 where: short stacking energy: -110.007 Base-Backbone interact. energy: -0.438 local terms energy: -126.540971 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -370.149190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.149190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.436885 (E_RNA) where: Base-Base interactions energy: -254.290 where: short stacking energy: -122.574 Base-Backbone interact. energy: -0.057 local terms energy: -116.090415 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -33.675 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: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -362.619222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.619222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.090746 (E_RNA) where: Base-Base interactions energy: -242.689 where: short stacking energy: -103.881 Base-Backbone interact. energy: -0.047 local terms energy: -120.354370 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -32.239 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: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -352.370508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.370508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.447056 (E_RNA) where: Base-Base interactions energy: -243.764 where: short stacking energy: -107.375 Base-Backbone interact. energy: -0.122 local terms energy: -108.560656 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -27.814 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: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -336.613996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.613996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.721547 (E_RNA) where: Base-Base interactions energy: -229.158 where: short stacking energy: -98.902 Base-Backbone interact. energy: -0.025 local terms energy: -107.538744 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -31.395 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: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -338.269681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.269681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.321061 (E_RNA) where: Base-Base interactions energy: -231.392 where: short stacking energy: -102.398 Base-Backbone interact. energy: -0.010 local terms energy: -106.918949 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -27.355 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -346.351539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.351539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.640390 (E_RNA) where: Base-Base interactions energy: -237.487 where: short stacking energy: -102.813 Base-Backbone interact. energy: -0.089 local terms energy: -109.063891 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -316.637311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.637311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.951640 (E_RNA) where: Base-Base interactions energy: -215.394 where: short stacking energy: -95.891 Base-Backbone interact. energy: -0.008 local terms energy: -101.549575 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -27.082 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: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -398.267443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.267443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.474358 (E_RNA) where: Base-Base interactions energy: -264.761 where: short stacking energy: -118.475 Base-Backbone interact. energy: 0.229 local terms energy: -133.942477 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -385.875458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.875458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.884975 (E_RNA) where: Base-Base interactions energy: -271.256 where: short stacking energy: -118.988 Base-Backbone interact. energy: -0.283 local terms energy: -114.345356 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -377.156292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.156292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.482667 (E_RNA) where: Base-Base interactions energy: -256.972 where: short stacking energy: -114.495 Base-Backbone interact. energy: -0.445 local terms energy: -120.065282 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -37.978 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: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -355.484480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.484480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.568762 (E_RNA) where: Base-Base interactions energy: -241.393 where: short stacking energy: -104.187 Base-Backbone interact. energy: -0.007 local terms energy: -114.168263 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -32.868 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -358.197176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.197176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.502274 (E_RNA) where: Base-Base interactions energy: -245.403 where: short stacking energy: -110.862 Base-Backbone interact. energy: -0.305 local terms energy: -112.793974 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -34.017 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: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -351.064641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.064641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.483198 (E_RNA) where: Base-Base interactions energy: -243.839 where: short stacking energy: -103.576 Base-Backbone interact. energy: -0.022 local terms energy: -107.621760 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -30.905 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: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -353.253913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.253913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.392556 (E_RNA) where: Base-Base interactions energy: -237.878 where: short stacking energy: -107.070 Base-Backbone interact. energy: -0.570 local terms energy: -114.944326 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -33.418 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: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -360.872144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.872144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.273617 (E_RNA) where: Base-Base interactions energy: -242.632 where: short stacking energy: -108.767 Base-Backbone interact. energy: -0.036 local terms energy: -118.604980 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -36.460 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: 47 Temperature: 1.300000 Total energy: -339.268263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.268263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.428929 (E_RNA) where: Base-Base interactions energy: -230.157 where: short stacking energy: -102.861 Base-Backbone interact. energy: -0.220 local terms energy: -109.052561 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -32.027 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -310.061605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.061605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.536913 (E_RNA) where: Base-Base interactions energy: -200.998 where: short stacking energy: -82.850 Base-Backbone interact. energy: -0.001 local terms energy: -109.537674 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -29.255 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -386.775093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.775093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.924573 (E_RNA) where: Base-Base interactions energy: -269.502 where: short stacking energy: -124.444 Base-Backbone interact. energy: -0.181 local terms energy: -117.241632 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -31.827 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: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -389.791107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.791107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.936044 (E_RNA) where: Base-Base interactions energy: -264.478 where: short stacking energy: -122.495 Base-Backbone interact. energy: -0.040 local terms energy: -125.417973 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -36.150 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: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -373.820317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.820317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.878699 (E_RNA) where: Base-Base interactions energy: -258.997 where: short stacking energy: -118.532 Base-Backbone interact. energy: -0.306 local terms energy: -114.576168 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -365.546795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.546795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.694526 (E_RNA) where: Base-Base interactions energy: -243.510 where: short stacking energy: -111.778 Base-Backbone interact. energy: -0.939 local terms energy: -121.245843 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -30.511 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: 48 Temperature: 1.100000 Total energy: -353.608734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.608734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.819121 (E_RNA) where: Base-Base interactions energy: -240.740 where: short stacking energy: -98.172 Base-Backbone interact. energy: -0.339 local terms energy: -112.740293 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -26.743 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: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -354.315541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.315541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.442187 (E_RNA) where: Base-Base interactions energy: -228.620 where: short stacking energy: -92.759 Base-Backbone interact. energy: -1.626 local terms energy: -124.195942 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -31.272 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -348.495891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.495891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.633500 (E_RNA) where: Base-Base interactions energy: -229.395 where: short stacking energy: -100.269 Base-Backbone interact. energy: -0.001 local terms energy: -119.237577 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -340.642249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.642249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.896078 (E_RNA) where: Base-Base interactions energy: -233.296 where: short stacking energy: -104.270 Base-Backbone interact. energy: -0.022 local terms energy: -107.578216 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -334.647583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.647583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.972469 (E_RNA) where: Base-Base interactions energy: -230.537 where: short stacking energy: -99.584 Base-Backbone interact. energy: -0.028 local terms energy: -104.406942 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -328.294191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.294191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.453920 (E_RNA) where: Base-Base interactions energy: -217.398 where: short stacking energy: -97.855 Base-Backbone interact. energy: -0.004 local terms energy: -111.052134 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -28.920 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -409.465475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.465475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.662028 (E_RNA) where: Base-Base interactions energy: -275.555 where: short stacking energy: -123.930 Base-Backbone interact. energy: -1.342 local terms energy: -132.764938 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -40.050 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: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -387.571775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.571775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.710111 (E_RNA) where: Base-Base interactions energy: -267.949 where: short stacking energy: -116.882 Base-Backbone interact. energy: 0.329 local terms energy: -120.090638 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -33.056 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: 49 Temperature: 1.000000 Total energy: -383.931463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.931463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.196865 (E_RNA) where: Base-Base interactions energy: -256.177 where: short stacking energy: -114.852 Base-Backbone interact. energy: -0.004 local terms energy: -128.016096 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -365.609939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.609939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.805249 (E_RNA) where: Base-Base interactions energy: -251.981 where: short stacking energy: -106.909 Base-Backbone interact. energy: -0.108 local terms energy: -113.716773 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -362.493286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.493286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.640795 (E_RNA) where: Base-Base interactions energy: -247.964 where: short stacking energy: -111.128 Base-Backbone interact. energy: -0.104 local terms energy: -114.573583 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -34.165 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: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -343.235000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.235000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.566341 (E_RNA) where: Base-Base interactions energy: -226.484 where: short stacking energy: -96.332 Base-Backbone interact. energy: -0.077 local terms energy: -117.005231 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -31.592 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: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -350.321113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.321113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.489546 (E_RNA) where: Base-Base interactions energy: -227.493 where: short stacking energy: -104.397 Base-Backbone interact. energy: -0.013 local terms energy: -122.983306 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -36.188 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: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -335.749731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.749731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.999472 (E_RNA) where: Base-Base interactions energy: -229.304 where: short stacking energy: -94.306 Base-Backbone interact. energy: -0.052 local terms energy: -106.643602 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -30.561 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -333.752207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.752207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.149983 (E_RNA) where: Base-Base interactions energy: -224.603 where: short stacking energy: -97.491 Base-Backbone interact. energy: -0.638 local terms energy: -108.909229 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -29.904 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: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -336.391721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.391721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.648132 (E_RNA) where: Base-Base interactions energy: -233.979 where: short stacking energy: -102.592 Base-Backbone interact. energy: -0.104 local terms energy: -102.564910 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -29.685 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -391.193085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.193085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.446602 (E_RNA) where: Base-Base interactions energy: -263.241 where: short stacking energy: -113.657 Base-Backbone interact. energy: -0.208 local terms energy: -127.997264 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -392.745358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.745358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.946962 (E_RNA) where: Base-Base interactions energy: -268.529 where: short stacking energy: -118.140 Base-Backbone interact. energy: -0.721 local terms energy: -123.697337 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -35.367 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: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -386.100885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.100885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.186072 (E_RNA) where: Base-Base interactions energy: -261.894 where: short stacking energy: -114.899 Base-Backbone interact. energy: -0.011 local terms energy: -124.280288 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -35.289 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: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -365.545016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.545016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.698336 (E_RNA) where: Base-Base interactions energy: -249.881 where: short stacking energy: -105.622 Base-Backbone interact. energy: -0.534 local terms energy: -115.283152 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -359.337688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.337688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.379065 (E_RNA) where: Base-Base interactions energy: -241.948 where: short stacking energy: -105.474 Base-Backbone interact. energy: -0.103 local terms energy: -117.328259 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -358.334878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.334878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.436357 (E_RNA) where: Base-Base interactions energy: -242.874 where: short stacking energy: -108.775 Base-Backbone interact. energy: -0.101 local terms energy: -115.460597 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -32.566 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: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -355.922670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.922670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.019427 (E_RNA) where: Base-Base interactions energy: -246.757 where: short stacking energy: -103.805 Base-Backbone interact. energy: -0.598 local terms energy: -108.664710 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -30.071 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: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -337.220520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.220520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.893867 (E_RNA) where: Base-Base interactions energy: -226.994 where: short stacking energy: -92.830 Base-Backbone interact. energy: 1.638 local terms energy: -112.537823 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -331.788164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.788164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.913668 (E_RNA) where: Base-Base interactions energy: -228.238 where: short stacking energy: -101.782 Base-Backbone interact. energy: -0.485 local terms energy: -103.190619 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -29.111 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: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -333.752597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.752597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.482964 (E_RNA) where: Base-Base interactions energy: -225.796 where: short stacking energy: -98.018 Base-Backbone interact. energy: -0.109 local terms energy: -108.577293 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -386.997053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.997053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.012415 (E_RNA) where: Base-Base interactions energy: -261.552 where: short stacking energy: -115.627 Base-Backbone interact. energy: 0.028 local terms energy: -125.488830 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -391.080822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.080822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.425258 (E_RNA) where: Base-Base interactions energy: -262.800 where: short stacking energy: -117.311 Base-Backbone interact. energy: -0.004 local terms energy: -128.621899 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -33.723 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: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -383.973680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.973680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.055916 (E_RNA) where: Base-Base interactions energy: -259.045 where: short stacking energy: -112.651 Base-Backbone interact. energy: -0.100 local terms energy: -124.910780 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -369.077504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.077504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.115761 (E_RNA) where: Base-Base interactions energy: -247.702 where: short stacking energy: -111.744 Base-Backbone interact. energy: -0.672 local terms energy: -120.741648 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -33.407 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: 51 Temperature: 1.100000 Total energy: -366.613096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.613096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.751697 (E_RNA) where: Base-Base interactions energy: -249.550 where: short stacking energy: -113.591 Base-Backbone interact. energy: -0.340 local terms energy: -116.860873 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -360.680695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.680695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.785112 (E_RNA) where: Base-Base interactions energy: -247.337 where: short stacking energy: -111.796 Base-Backbone interact. energy: -0.029 local terms energy: -113.418236 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -32.124 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -346.132525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.132525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.244181 (E_RNA) where: Base-Base interactions energy: -242.630 where: short stacking energy: -110.962 Base-Backbone interact. energy: -0.044 local terms energy: -103.569871 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -27.605 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -330.575628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.575628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.125316 (E_RNA) where: Base-Base interactions energy: -231.290 where: short stacking energy: -101.725 Base-Backbone interact. energy: -0.542 local terms energy: -99.293116 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -32.452 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: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -342.819629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.819629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.939693 (E_RNA) where: Base-Base interactions energy: -236.868 where: short stacking energy: -104.734 Base-Backbone interact. energy: -0.595 local terms energy: -105.476680 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -13.037 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -30.439 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: 51 Temperature: 1.350000 Total energy: -330.693222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.693222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.010037 (E_RNA) where: Base-Base interactions energy: -234.731 where: short stacking energy: -103.872 Base-Backbone interact. energy: -0.099 local terms energy: -96.180352 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -27.283 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: 52 Temperature: 0.900000 Total energy: -392.692253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.692253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.289525 (E_RNA) where: Base-Base interactions energy: -265.740 where: short stacking energy: -119.798 Base-Backbone interact. energy: -0.366 local terms energy: -127.183762 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -380.810611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.810611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.983819 (E_RNA) where: Base-Base interactions energy: -258.949 where: short stacking energy: -120.725 Base-Backbone interact. energy: -0.678 local terms energy: -121.356193 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -32.028 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: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -380.760571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.760571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.870193 (E_RNA) where: Base-Base interactions energy: -256.940 where: short stacking energy: -121.501 Base-Backbone interact. energy: -0.261 local terms energy: -123.669915 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -34.350 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -377.626233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.626233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.705411 (E_RNA) where: Base-Base interactions energy: -256.268 where: short stacking energy: -110.817 Base-Backbone interact. energy: -0.284 local terms energy: -121.154150 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -36.992 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: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -363.913586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.913586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.212707 (E_RNA) where: Base-Base interactions energy: -251.289 where: short stacking energy: -115.148 Base-Backbone interact. energy: -0.082 local terms energy: -112.841303 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -353.546111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.546111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.040305 (E_RNA) where: Base-Base interactions energy: -236.201 where: short stacking energy: -103.411 Base-Backbone interact. energy: -0.169 local terms energy: -117.669680 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -342.093826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.093826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.423956 (E_RNA) where: Base-Base interactions energy: -247.319 where: short stacking energy: -110.479 Base-Backbone interact. energy: -0.014 local terms energy: -95.090326 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -12.580 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -30.911 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -332.369187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.369187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.474526 (E_RNA) where: Base-Base interactions energy: -223.678 where: short stacking energy: -97.722 Base-Backbone interact. energy: -0.101 local terms energy: -108.696003 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -27.836 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: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -331.843282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.843282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.914516 (E_RNA) where: Base-Base interactions energy: -224.301 where: short stacking energy: -97.193 Base-Backbone interact. energy: -0.041 local terms energy: -107.572276 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -35.190 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: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -325.933834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.933834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.444663 (E_RNA) where: Base-Base interactions energy: -219.014 where: short stacking energy: -97.165 Base-Backbone interact. energy: -0.018 local terms energy: -107.412343 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -30.647 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: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -393.565524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.565524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.722182 (E_RNA) where: Base-Base interactions energy: -266.857 where: short stacking energy: -121.376 Base-Backbone interact. energy: -0.731 local terms energy: -126.134579 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -382.360771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.360771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.395133 (E_RNA) where: Base-Base interactions energy: -262.962 where: short stacking energy: -114.931 Base-Backbone interact. energy: -0.884 local terms energy: -118.548530 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -33.423 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: 53 Temperature: 1.000000 Total energy: -380.936255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.936255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.105508 (E_RNA) where: Base-Base interactions energy: -257.417 where: short stacking energy: -117.075 Base-Backbone interact. energy: -0.003 local terms energy: -123.685515 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -381.502252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.502252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.694637 (E_RNA) where: Base-Base interactions energy: -258.910 where: short stacking energy: -123.573 Base-Backbone interact. energy: -0.576 local terms energy: -122.208972 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -37.645 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: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -361.088674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.088674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.167431 (E_RNA) where: Base-Base interactions energy: -239.877 where: short stacking energy: -105.927 Base-Backbone interact. energy: -0.030 local terms energy: -121.260189 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -32.119 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -351.707144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.707144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.798783 (E_RNA) where: Base-Base interactions energy: -236.166 where: short stacking energy: -103.057 Base-Backbone interact. energy: -0.597 local terms energy: -115.036073 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -31.803 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: 53 Temperature: 1.200000 Total energy: -354.244477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.244477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.530710 (E_RNA) where: Base-Base interactions energy: -242.992 where: short stacking energy: -105.391 Base-Backbone interact. energy: 0.375 local terms energy: -111.913042 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -29.368 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -342.783580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.783580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.927208 (E_RNA) where: Base-Base interactions energy: -233.649 where: short stacking energy: -103.527 Base-Backbone interact. energy: -0.066 local terms energy: -109.211488 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -26.924 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: 53 Temperature: 1.300000 Total energy: -333.389682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.389682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.705664 (E_RNA) where: Base-Base interactions energy: -218.266 where: short stacking energy: -89.428 Base-Backbone interact. energy: -0.077 local terms energy: -115.362461 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -30.583 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: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -338.975082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.975082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.267867 (E_RNA) where: Base-Base interactions energy: -223.103 where: short stacking energy: -94.624 Base-Backbone interact. energy: -0.031 local terms energy: -116.133840 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -32.736 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: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -398.744155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.744155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.890967 (E_RNA) where: Base-Base interactions energy: -267.336 where: short stacking energy: -124.452 Base-Backbone interact. energy: -0.600 local terms energy: -130.955719 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -394.067155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.067155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.176797 (E_RNA) where: Base-Base interactions energy: -263.833 where: short stacking energy: -117.850 Base-Backbone interact. energy: -0.699 local terms energy: -129.645127 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -33.057 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -375.545083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.545083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.834906 (E_RNA) where: Base-Base interactions energy: -260.271 where: short stacking energy: -116.201 Base-Backbone interact. energy: -0.637 local terms energy: -114.926918 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -380.477280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.477280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.883774 (E_RNA) where: Base-Base interactions energy: -262.539 where: short stacking energy: -119.271 Base-Backbone interact. energy: -0.006 local terms energy: -118.338440 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -36.010 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: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -366.694334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.694334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.930689 (E_RNA) where: Base-Base interactions energy: -246.026 where: short stacking energy: -108.307 Base-Backbone interact. energy: -0.570 local terms energy: -120.334388 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -33.835 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: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -355.522257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.522257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.787873 (E_RNA) where: Base-Base interactions energy: -243.267 where: short stacking energy: -96.906 Base-Backbone interact. energy: -0.048 local terms energy: -112.472464 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -27.197 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: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -346.384628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.384628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.816807 (E_RNA) where: Base-Base interactions energy: -233.663 where: short stacking energy: -106.949 Base-Backbone interact. energy: -0.010 local terms energy: -113.142885 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -334.727710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.727710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.246958 (E_RNA) where: Base-Base interactions energy: -223.076 where: short stacking energy: -101.282 Base-Backbone interact. energy: -0.300 local terms energy: -111.871221 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -326.772760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.772760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.479223 (E_RNA) where: Base-Base interactions energy: -226.539 where: short stacking energy: -101.642 Base-Backbone interact. energy: -0.213 local terms energy: -100.726472 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -32.296 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -336.013737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.013737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.114897 (E_RNA) where: Base-Base interactions energy: -230.028 where: short stacking energy: -97.999 Base-Backbone interact. energy: -0.008 local terms energy: -106.078020 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -32.427 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -392.410551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.410551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.538107 (E_RNA) where: Base-Base interactions energy: -264.926 where: short stacking energy: -120.872 Base-Backbone interact. energy: -0.001 local terms energy: -127.610841 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -382.361633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.361633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.515412 (E_RNA) where: Base-Base interactions energy: -262.099 where: short stacking energy: -116.688 Base-Backbone interact. energy: -0.602 local terms energy: -119.813826 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -34.419 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -378.652752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.652752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.831911 (E_RNA) where: Base-Base interactions energy: -258.976 where: short stacking energy: -117.085 Base-Backbone interact. energy: -0.002 local terms energy: -119.854121 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -35.827 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: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -370.453332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.453332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.781691 (E_RNA) where: Base-Base interactions energy: -254.005 where: short stacking energy: -118.968 Base-Backbone interact. energy: 0.745 local terms energy: -117.521270 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -362.616880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.616880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.817905 (E_RNA) where: Base-Base interactions energy: -250.849 where: short stacking energy: -105.716 Base-Backbone interact. energy: -0.106 local terms energy: -111.863341 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -32.584 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: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -355.289167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.289167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.488954 (E_RNA) where: Base-Base interactions energy: -237.339 where: short stacking energy: -100.820 Base-Backbone interact. energy: -0.003 local terms energy: -118.147584 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -354.102012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.102012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.174535 (E_RNA) where: Base-Base interactions energy: -244.917 where: short stacking energy: -112.241 Base-Backbone interact. energy: 1.568 local terms energy: -110.825241 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -35.712 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: 55 Temperature: 1.250000 Total energy: -332.523378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.523378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.586919 (E_RNA) where: Base-Base interactions energy: -227.174 where: short stacking energy: -95.563 Base-Backbone interact. energy: 5.670 local terms energy: -112.082436 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -30.877 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -316.587519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.587519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.714267 (E_RNA) where: Base-Base interactions energy: -211.921 where: short stacking energy: -90.403 Base-Backbone interact. energy: -0.107 local terms energy: -104.686201 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -25.207 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -323.796426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.796426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.149130 (E_RNA) where: Base-Base interactions energy: -228.213 where: short stacking energy: -106.485 Base-Backbone interact. energy: -0.064 local terms energy: -96.872685 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -29.903 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -400.397821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.397821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.599000 (E_RNA) where: Base-Base interactions energy: -272.523 where: short stacking energy: -125.394 Base-Backbone interact. energy: -0.889 local terms energy: -127.187019 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -387.615948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.615948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.632558 (E_RNA) where: Base-Base interactions energy: -270.526 where: short stacking energy: -108.980 Base-Backbone interact. energy: -0.004 local terms energy: -117.101984 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -31.772 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -372.128008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.128008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.208514 (E_RNA) where: Base-Base interactions energy: -256.023 where: short stacking energy: -123.486 Base-Backbone interact. energy: -0.198 local terms energy: -115.987165 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -33.606 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: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -369.640094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.640094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.777803 (E_RNA) where: Base-Base interactions energy: -251.763 where: short stacking energy: -108.503 Base-Backbone interact. energy: -1.549 local terms energy: -116.465486 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -31.559 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: 56 Temperature: 1.100000 Total energy: -357.363306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.363306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.514925 (E_RNA) where: Base-Base interactions energy: -240.505 where: short stacking energy: -108.237 Base-Backbone interact. energy: -0.662 local terms energy: -116.348249 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -35.556 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: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -360.549691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.549691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.037186 (E_RNA) where: Base-Base interactions energy: -240.336 where: short stacking energy: -109.228 Base-Backbone interact. energy: 0.019 local terms energy: -120.720626 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -338.866174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.866174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.501693 (E_RNA) where: Base-Base interactions energy: -229.445 where: short stacking energy: -103.016 Base-Backbone interact. energy: -0.212 local terms energy: -109.844469 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -31.195 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -339.099430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.099430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.313906 (E_RNA) where: Base-Base interactions energy: -235.561 where: short stacking energy: -104.421 Base-Backbone interact. energy: 0.264 local terms energy: -104.016124 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -32.725 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -327.605433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.605433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.732968 (E_RNA) where: Base-Base interactions energy: -227.081 where: short stacking energy: -102.248 Base-Backbone interact. energy: -0.286 local terms energy: -100.366225 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -323.910402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.910402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.037297 (E_RNA) where: Base-Base interactions energy: -227.440 where: short stacking energy: -102.020 Base-Backbone interact. energy: -0.116 local terms energy: -96.481170 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -30.807 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: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -396.535573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.535573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.672309 (E_RNA) where: Base-Base interactions energy: -269.528 where: short stacking energy: -119.537 Base-Backbone interact. energy: -1.517 local terms energy: -125.627423 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -390.530057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.530057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.013162 (E_RNA) where: Base-Base interactions energy: -265.393 where: short stacking energy: -116.326 Base-Backbone interact. energy: -0.732 local terms energy: -124.888379 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -369.793101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.793101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.969378 (E_RNA) where: Base-Base interactions energy: -254.739 where: short stacking energy: -111.670 Base-Backbone interact. energy: -0.703 local terms energy: -114.527706 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -32.011 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: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -369.382893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.382893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.678785 (E_RNA) where: Base-Base interactions energy: -250.831 where: short stacking energy: -118.910 Base-Backbone interact. energy: 1.579 local terms energy: -120.427354 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -34.097 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: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -360.196487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.196487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.644572 (E_RNA) where: Base-Base interactions energy: -250.078 where: short stacking energy: -113.105 Base-Backbone interact. energy: -0.709 local terms energy: -109.857507 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -32.769 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: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -365.252489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.252489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.592840 (E_RNA) where: Base-Base interactions energy: -245.458 where: short stacking energy: -106.149 Base-Backbone interact. energy: -0.754 local terms energy: -119.380670 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -335.103533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.103533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.551753 (E_RNA) where: Base-Base interactions energy: -230.700 where: short stacking energy: -92.390 Base-Backbone interact. energy: -0.372 local terms energy: -104.479465 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -30.533 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -331.086892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.086892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.567561 (E_RNA) where: Base-Base interactions energy: -230.159 where: short stacking energy: -101.038 Base-Backbone interact. energy: -0.003 local terms energy: -101.405675 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -30.672 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: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -335.776125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.776125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.817429 (E_RNA) where: Base-Base interactions energy: -225.003 where: short stacking energy: -94.760 Base-Backbone interact. energy: -0.010 local terms energy: -110.803482 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -30.738 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -332.175464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.175464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.515957 (E_RNA) where: Base-Base interactions energy: -236.026 where: short stacking energy: -98.257 Base-Backbone interact. energy: -0.295 local terms energy: -96.195156 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -33.495 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: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -394.958555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.958555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.197520 (E_RNA) where: Base-Base interactions energy: -268.188 where: short stacking energy: -118.287 Base-Backbone interact. energy: -0.003 local terms energy: -127.007049 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -374.732645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.732645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.792891 (E_RNA) where: Base-Base interactions energy: -253.778 where: short stacking energy: -112.272 Base-Backbone interact. energy: -0.279 local terms energy: -120.735288 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -385.120843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.120843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.246366 (E_RNA) where: Base-Base interactions energy: -268.651 where: short stacking energy: -119.737 Base-Backbone interact. energy: -0.005 local terms energy: -116.589900 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -33.039 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: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -372.204369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.204369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.391591 (E_RNA) where: Base-Base interactions energy: -249.722 where: short stacking energy: -112.467 Base-Backbone interact. energy: -2.248 local terms energy: -120.421372 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -33.718 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -373.605275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.605275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.663678 (E_RNA) where: Base-Base interactions energy: -262.585 where: short stacking energy: -112.354 Base-Backbone interact. energy: -0.639 local terms energy: -110.438985 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -357.144003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.144003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.266309 (E_RNA) where: Base-Base interactions energy: -246.561 where: short stacking energy: -111.860 Base-Backbone interact. energy: 0.208 local terms energy: -110.913074 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -32.853 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -345.221912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.221912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.442586 (E_RNA) where: Base-Base interactions energy: -237.625 where: short stacking energy: -105.066 Base-Backbone interact. energy: -0.167 local terms energy: -107.650625 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -345.854955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.854955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.942585 (E_RNA) where: Base-Base interactions energy: -247.073 where: short stacking energy: -111.719 Base-Backbone interact. energy: -0.003 local terms energy: -98.866027 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -337.187440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.187440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.492181 (E_RNA) where: Base-Base interactions energy: -220.771 where: short stacking energy: -100.610 Base-Backbone interact. energy: -0.114 local terms energy: -116.607031 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -31.211 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -321.786510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.786510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.934919 (E_RNA) where: Base-Base interactions energy: -230.287 where: short stacking energy: -96.599 Base-Backbone interact. energy: -0.350 local terms energy: -91.297696 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -25.826 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -393.526537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.526537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.541301 (E_RNA) where: Base-Base interactions energy: -266.906 where: short stacking energy: -117.960 Base-Backbone interact. energy: -1.306 local terms energy: -125.330020 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -385.708622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.708622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.916008 (E_RNA) where: Base-Base interactions energy: -262.065 where: short stacking energy: -123.121 Base-Backbone interact. energy: -0.362 local terms energy: -123.489452 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -381.072770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.072770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.173078 (E_RNA) where: Base-Base interactions energy: -259.952 where: short stacking energy: -115.396 Base-Backbone interact. energy: -0.953 local terms energy: -120.268327 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -368.472078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.472078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.598308 (E_RNA) where: Base-Base interactions energy: -245.756 where: short stacking energy: -112.060 Base-Backbone interact. energy: -0.001 local terms energy: -122.841609 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -364.453247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.453247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.488675 (E_RNA) where: Base-Base interactions energy: -257.928 where: short stacking energy: -118.010 Base-Backbone interact. energy: -1.219 local terms energy: -105.341581 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -37.049 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: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -360.695651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.695651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.733009 (E_RNA) where: Base-Base interactions energy: -244.831 where: short stacking energy: -110.561 Base-Backbone interact. energy: -0.116 local terms energy: -115.785415 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -35.115 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -358.945799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.945799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.116300 (E_RNA) where: Base-Base interactions energy: -238.045 where: short stacking energy: -106.129 Base-Backbone interact. energy: -0.045 local terms energy: -121.026662 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -350.306592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.306592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.915801 (E_RNA) where: Base-Base interactions energy: -240.083 where: short stacking energy: -108.031 Base-Backbone interact. energy: -0.485 local terms energy: -110.347107 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -30.730 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: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -334.200506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.200506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.322102 (E_RNA) where: Base-Base interactions energy: -226.379 where: short stacking energy: -104.237 Base-Backbone interact. energy: -0.012 local terms energy: -107.930664 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -32.305 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -320.561823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.561823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.186492 (E_RNA) where: Base-Base interactions energy: -219.817 where: short stacking energy: -100.555 Base-Backbone interact. energy: -0.623 local terms energy: -100.746125 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -32.437 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -396.553897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.553897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.633789 (E_RNA) where: Base-Base interactions energy: -275.836 where: short stacking energy: -127.279 Base-Backbone interact. energy: -0.615 local terms energy: -120.182341 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -36.642 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: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -392.858722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.858722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.929016 (E_RNA) where: Base-Base interactions energy: -264.456 where: short stacking energy: -121.342 Base-Backbone interact. energy: -0.004 local terms energy: -128.469488 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -380.425183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.425183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.786213 (E_RNA) where: Base-Base interactions energy: -256.761 where: short stacking energy: -118.869 Base-Backbone interact. energy: -0.000 local terms energy: -124.024850 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -34.317 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: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -376.043905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.043905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.152840 (E_RNA) where: Base-Base interactions energy: -258.117 where: short stacking energy: -114.076 Base-Backbone interact. energy: -0.588 local terms energy: -117.448370 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -34.110 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -362.732650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.732650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.770374 (E_RNA) where: Base-Base interactions energy: -252.203 where: short stacking energy: -117.713 Base-Backbone interact. energy: 0.788 local terms energy: -111.355989 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -36.929 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: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -351.827300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.827300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.015835 (E_RNA) where: Base-Base interactions energy: -238.862 where: short stacking energy: -99.728 Base-Backbone interact. energy: -0.080 local terms energy: -113.073699 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -28.817 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -346.934354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.934354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.157375 (E_RNA) where: Base-Base interactions energy: -235.518 where: short stacking energy: -103.820 Base-Backbone interact. energy: -0.118 local terms energy: -111.521309 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -334.173839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.173839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.877632 (E_RNA) where: Base-Base interactions energy: -234.584 where: short stacking energy: -99.725 Base-Backbone interact. energy: -0.371 local terms energy: -99.922807 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -28.562 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -330.103066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.103066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.307770 (E_RNA) where: Base-Base interactions energy: -220.402 where: short stacking energy: -92.562 Base-Backbone interact. energy: -0.212 local terms energy: -109.694245 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -328.931993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.931993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.226389 (E_RNA) where: Base-Base interactions energy: -225.150 where: short stacking energy: -99.592 Base-Backbone interact. energy: -0.091 local terms energy: -103.985223 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -30.083 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: 61 Temperature: 0.900000 Total energy: -384.321916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.321916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.402220 (E_RNA) where: Base-Base interactions energy: -264.442 where: short stacking energy: -122.235 Base-Backbone interact. energy: -0.618 local terms energy: -119.342272 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -35.475 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: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -383.077654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.077654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.289267 (E_RNA) where: Base-Base interactions energy: -259.738 where: short stacking energy: -121.169 Base-Backbone interact. energy: -0.089 local terms energy: -123.462288 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -369.159728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.159728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.478966 (E_RNA) where: Base-Base interactions energy: -246.042 where: short stacking energy: -111.762 Base-Backbone interact. energy: -0.239 local terms energy: -123.198059 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -32.097 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -376.310369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.310369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.629721 (E_RNA) where: Base-Base interactions energy: -258.278 where: short stacking energy: -119.144 Base-Backbone interact. energy: -1.406 local terms energy: -116.945043 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -36.931 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: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -366.205246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.205246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.254430 (E_RNA) where: Base-Base interactions energy: -255.848 where: short stacking energy: -117.065 Base-Backbone interact. energy: -0.705 local terms energy: -109.701472 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -34.688 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: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -354.414278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.414278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.877218 (E_RNA) where: Base-Base interactions energy: -239.979 where: short stacking energy: -106.973 Base-Backbone interact. energy: -0.278 local terms energy: -114.620529 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -32.246 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -362.033801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.033801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.111393 (E_RNA) where: Base-Base interactions energy: -252.434 where: short stacking energy: -118.241 Base-Backbone interact. energy: -0.001 local terms energy: -109.676711 where: bonds (distance) C4'-P energy: -10.681 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -35.182 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: 61 Temperature: 1.250000 Total energy: -336.305911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.305911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.611083 (E_RNA) where: Base-Base interactions energy: -227.562 where: short stacking energy: -100.539 Base-Backbone interact. energy: -0.274 local terms energy: -108.775477 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -29.535 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: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -322.327285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.327285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.220390 (E_RNA) where: Base-Base interactions energy: -217.837 where: short stacking energy: -93.534 Base-Backbone interact. energy: -0.021 local terms energy: -105.362438 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -29.109 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -326.955838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.955838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.297044 (E_RNA) where: Base-Base interactions energy: -220.439 where: short stacking energy: -93.129 Base-Backbone interact. energy: -0.131 local terms energy: -106.727850 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -30.550 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: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -392.815078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.815078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.882771 (E_RNA) where: Base-Base interactions energy: -263.243 where: short stacking energy: -124.749 Base-Backbone interact. energy: -0.001 local terms energy: -129.638525 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -373.365603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.365603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.649777 (E_RNA) where: Base-Base interactions energy: -252.584 where: short stacking energy: -113.944 Base-Backbone interact. energy: -0.008 local terms energy: -121.057783 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -34.933 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: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -376.060713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.060713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.259916 (E_RNA) where: Base-Base interactions energy: -251.615 where: short stacking energy: -117.465 Base-Backbone interact. energy: -0.496 local terms energy: -124.148820 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -37.590 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: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -375.952562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.952562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.211518 (E_RNA) where: Base-Base interactions energy: -255.111 where: short stacking energy: -116.292 Base-Backbone interact. energy: 0.530 local terms energy: -121.630854 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -35.571 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: 62 Temperature: 1.100000 Total energy: -365.475857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.475857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.689905 (E_RNA) where: Base-Base interactions energy: -250.737 where: short stacking energy: -110.174 Base-Backbone interact. energy: -0.295 local terms energy: -114.657409 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -30.894 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: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -367.927966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.927966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.588391 (E_RNA) where: Base-Base interactions energy: -246.871 where: short stacking energy: -119.938 Base-Backbone interact. energy: -0.115 local terms energy: -121.602133 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -35.709 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: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -352.295037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.295037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.479484 (E_RNA) where: Base-Base interactions energy: -236.334 where: short stacking energy: -105.371 Base-Backbone interact. energy: -0.041 local terms energy: -116.103852 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -33.019 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: 62 Temperature: 1.250000 Total energy: -342.010962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.010962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.428714 (E_RNA) where: Base-Base interactions energy: -235.684 where: short stacking energy: -101.802 Base-Backbone interact. energy: 1.947 local terms energy: -108.691473 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -11.919 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -333.576590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.576590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.678654 (E_RNA) where: Base-Base interactions energy: -235.867 where: short stacking energy: -109.677 Base-Backbone interact. energy: -0.178 local terms energy: -97.633050 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -324.772805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.772805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.042027 (E_RNA) where: Base-Base interactions energy: -211.849 where: short stacking energy: -90.133 Base-Backbone interact. energy: -0.100 local terms energy: -113.093365 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -33.128 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: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -395.210833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.210833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.259321 (E_RNA) where: Base-Base interactions energy: -268.369 where: short stacking energy: -118.516 Base-Backbone interact. energy: -0.017 local terms energy: -126.873622 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -35.349 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: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -382.913356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.913356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.165642 (E_RNA) where: Base-Base interactions energy: -267.241 where: short stacking energy: -118.905 Base-Backbone interact. energy: -0.789 local terms energy: -115.135146 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -372.235203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.235203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.529307 (E_RNA) where: Base-Base interactions energy: -255.687 where: short stacking energy: -110.659 Base-Backbone interact. energy: -0.003 local terms energy: -116.838862 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -366.474775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.474775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.573332 (E_RNA) where: Base-Base interactions energy: -254.252 where: short stacking energy: -109.454 Base-Backbone interact. energy: -0.026 local terms energy: -112.295632 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -33.863 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: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -363.894277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.894277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.196794 (E_RNA) where: Base-Base interactions energy: -246.810 where: short stacking energy: -105.938 Base-Backbone interact. energy: -0.012 local terms energy: -117.374863 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -30.921 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: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -365.573617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.573617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.899575 (E_RNA) where: Base-Base interactions energy: -246.955 where: short stacking energy: -99.978 Base-Backbone interact. energy: -0.613 local terms energy: -118.330879 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -33.842 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: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -342.039931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.039931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.308302 (E_RNA) where: Base-Base interactions energy: -228.508 where: short stacking energy: -104.633 Base-Backbone interact. energy: 0.063 local terms energy: -116.863186 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 3.268 (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: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -351.844850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.844850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.899587 (E_RNA) where: Base-Base interactions energy: -240.769 where: short stacking energy: -107.863 Base-Backbone interact. energy: -0.247 local terms energy: -110.883751 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -33.076 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: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -346.148525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.148525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.530987 (E_RNA) where: Base-Base interactions energy: -228.493 where: short stacking energy: -97.823 Base-Backbone interact. energy: -0.157 local terms energy: -117.881268 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -322.263766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.263766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.381002 (E_RNA) where: Base-Base interactions energy: -212.255 where: short stacking energy: -94.001 Base-Backbone interact. energy: -0.032 local terms energy: -110.093558 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -389.106659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.106659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.388553 (E_RNA) where: Base-Base interactions energy: -265.714 where: short stacking energy: -115.241 Base-Backbone interact. energy: -0.001 local terms energy: -123.673599 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -384.204235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.204235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.493621 (E_RNA) where: Base-Base interactions energy: -264.542 where: short stacking energy: -114.171 Base-Backbone interact. energy: -0.004 local terms energy: -119.948215 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -31.646 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: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -382.525768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.525768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.666658 (E_RNA) where: Base-Base interactions energy: -262.375 where: short stacking energy: -118.189 Base-Backbone interact. energy: -0.001 local terms energy: -120.290720 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -35.526 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: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -363.597348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.597348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.876147 (E_RNA) where: Base-Base interactions energy: -260.425 where: short stacking energy: -118.469 Base-Backbone interact. energy: -0.194 local terms energy: -103.256419 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -32.525 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -363.743544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.743544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.857426 (E_RNA) where: Base-Base interactions energy: -249.090 where: short stacking energy: -112.313 Base-Backbone interact. energy: 0.325 local terms energy: -115.092530 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -39.300 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: 64 Temperature: 1.150000 Total energy: -360.474126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.474126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.787525 (E_RNA) where: Base-Base interactions energy: -248.937 where: short stacking energy: -100.373 Base-Backbone interact. energy: -0.245 local terms energy: -111.605185 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -31.204 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: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -341.321049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.321049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.384270 (E_RNA) where: Base-Base interactions energy: -239.965 where: short stacking energy: -94.754 Base-Backbone interact. energy: 0.028 local terms energy: -101.447305 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -31.144 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -349.531481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.531481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.676561 (E_RNA) where: Base-Base interactions energy: -244.283 where: short stacking energy: -106.162 Base-Backbone interact. energy: -0.285 local terms energy: -105.108411 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -34.592 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: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -330.365612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.365612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.597885 (E_RNA) where: Base-Base interactions energy: -228.998 where: short stacking energy: -95.194 Base-Backbone interact. energy: -0.567 local terms energy: -101.033457 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -26.439 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: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -338.138091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.138091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.276498 (E_RNA) where: Base-Base interactions energy: -232.060 where: short stacking energy: -104.396 Base-Backbone interact. energy: -0.346 local terms energy: -105.869770 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -30.588 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: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -394.118329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.118329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.234292 (E_RNA) where: Base-Base interactions energy: -260.219 where: short stacking energy: -121.411 Base-Backbone interact. energy: -0.013 local terms energy: -134.001980 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -390.558931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.558931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.749475 (E_RNA) where: Base-Base interactions energy: -263.705 where: short stacking energy: -121.563 Base-Backbone interact. energy: -0.915 local terms energy: -126.129258 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -378.296376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.296376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.426702 (E_RNA) where: Base-Base interactions energy: -260.637 where: short stacking energy: -112.992 Base-Backbone interact. energy: -0.663 local terms energy: -117.125926 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -30.964 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: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -370.434144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.434144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.482453 (E_RNA) where: Base-Base interactions energy: -250.774 where: short stacking energy: -112.324 Base-Backbone interact. energy: -0.142 local terms energy: -119.566689 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -35.677 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: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -355.897442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.897442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.915411 (E_RNA) where: Base-Base interactions energy: -236.700 where: short stacking energy: -104.998 Base-Backbone interact. energy: -0.020 local terms energy: -119.195024 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -34.226 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: 65 Temperature: 1.150000 Total energy: -355.823994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.823994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.102959 (E_RNA) where: Base-Base interactions energy: -244.226 where: short stacking energy: -106.070 Base-Backbone interact. energy: -0.025 local terms energy: -111.851217 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -35.130 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: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -354.892453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.892453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.064476 (E_RNA) where: Base-Base interactions energy: -233.250 where: short stacking energy: -107.232 Base-Backbone interact. energy: -0.009 local terms energy: -121.805517 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -36.630 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: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -346.093873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.093873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.411427 (E_RNA) where: Base-Base interactions energy: -233.436 where: short stacking energy: -106.681 Base-Backbone interact. energy: -0.004 local terms energy: -112.971387 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -30.561 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: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -350.488961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.488961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.680900 (E_RNA) where: Base-Base interactions energy: -238.366 where: short stacking energy: -105.968 Base-Backbone interact. energy: -0.033 local terms energy: -112.281578 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -31.104 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: 65 Temperature: 1.350000 Total energy: -307.515269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.515269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.357092 (E_RNA) where: Base-Base interactions energy: -209.758 where: short stacking energy: -90.780 Base-Backbone interact. energy: -0.016 local terms energy: -98.583621 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -28.581 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -398.972577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.972577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.365694 (E_RNA) where: Base-Base interactions energy: -268.480 where: short stacking energy: -124.885 Base-Backbone interact. energy: -0.066 local terms energy: -130.819436 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -385.217897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.217897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.445865 (E_RNA) where: Base-Base interactions energy: -260.294 where: short stacking energy: -118.372 Base-Backbone interact. energy: 0.060 local terms energy: -125.211433 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -367.078930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.078930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.391789 (E_RNA) where: Base-Base interactions energy: -249.896 where: short stacking energy: -107.938 Base-Backbone interact. energy: -0.001 local terms energy: -117.495065 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -32.038 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -377.482427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.482427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.842366 (E_RNA) where: Base-Base interactions energy: -250.001 where: short stacking energy: -112.392 Base-Backbone interact. energy: -0.490 local terms energy: -127.351593 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -36.530 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: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -369.973017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.973017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.000241 (E_RNA) where: Base-Base interactions energy: -255.828 where: short stacking energy: -118.024 Base-Backbone interact. energy: -0.022 local terms energy: -114.149907 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -34.995 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: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -370.664842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.664842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.820025 (E_RNA) where: Base-Base interactions energy: -257.744 where: short stacking energy: -112.020 Base-Backbone interact. energy: -0.227 local terms energy: -112.848136 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -34.075 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: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -353.832832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.832832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.034918 (E_RNA) where: Base-Base interactions energy: -248.551 where: short stacking energy: -113.189 Base-Backbone interact. energy: -0.051 local terms energy: -105.432945 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -32.586 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: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -353.591940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.591940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.080816 (E_RNA) where: Base-Base interactions energy: -236.738 where: short stacking energy: -107.434 Base-Backbone interact. energy: -0.760 local terms energy: -116.583066 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -326.425566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.425566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.904098 (E_RNA) where: Base-Base interactions energy: -216.457 where: short stacking energy: -94.861 Base-Backbone interact. energy: -0.014 local terms energy: -110.432565 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -25.409 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: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -314.654290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.654290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.980423 (E_RNA) where: Base-Base interactions energy: -218.713 where: short stacking energy: -87.526 Base-Backbone interact. energy: -0.550 local terms energy: -95.717664 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -31.566 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -402.011955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.011955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.048712 (E_RNA) where: Base-Base interactions energy: -275.014 where: short stacking energy: -125.662 Base-Backbone interact. energy: -0.294 local terms energy: -126.740820 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -391.272231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.272231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.435973 (E_RNA) where: Base-Base interactions energy: -280.929 where: short stacking energy: -123.191 Base-Backbone interact. energy: -0.001 local terms energy: -110.506149 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -379.259045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.259045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.440489 (E_RNA) where: Base-Base interactions energy: -256.947 where: short stacking energy: -116.772 Base-Backbone interact. energy: -0.043 local terms energy: -122.450706 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -33.879 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: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -379.325331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.325331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.421007 (E_RNA) where: Base-Base interactions energy: -259.728 where: short stacking energy: -111.569 Base-Backbone interact. energy: -0.004 local terms energy: -119.688836 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -31.878 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: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -363.079455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.079455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.488165 (E_RNA) where: Base-Base interactions energy: -241.535 where: short stacking energy: -104.917 Base-Backbone interact. energy: -1.267 local terms energy: -120.686263 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -35.857 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: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -351.464912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.464912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.663119 (E_RNA) where: Base-Base interactions energy: -239.196 where: short stacking energy: -101.796 Base-Backbone interact. energy: 0.836 local terms energy: -113.303424 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -356.144993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.144993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.421393 (E_RNA) where: Base-Base interactions energy: -244.456 where: short stacking energy: -106.288 Base-Backbone interact. energy: -1.591 local terms energy: -110.374331 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -343.959435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.959435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.321957 (E_RNA) where: Base-Base interactions energy: -238.124 where: short stacking energy: -99.170 Base-Backbone interact. energy: -0.018 local terms energy: -106.180286 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -31.136 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: 67 Temperature: 1.300000 Total energy: -341.159419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.159419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.327088 (E_RNA) where: Base-Base interactions energy: -236.135 where: short stacking energy: -104.057 Base-Backbone interact. energy: -0.254 local terms energy: -104.938194 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -27.529 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: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -304.373203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.373203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.888124 (E_RNA) where: Base-Base interactions energy: -210.310 where: short stacking energy: -95.127 Base-Backbone interact. energy: -0.198 local terms energy: -94.380154 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -27.012 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: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -389.887600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.887600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.931598 (E_RNA) where: Base-Base interactions energy: -270.291 where: short stacking energy: -124.896 Base-Backbone interact. energy: -0.592 local terms energy: -119.048702 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -383.560278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.560278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.743968 (E_RNA) where: Base-Base interactions energy: -257.662 where: short stacking energy: -112.262 Base-Backbone interact. energy: 0.095 local terms energy: -126.176419 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -36.999 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: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -388.732131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.732131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.869173 (E_RNA) where: Base-Base interactions energy: -264.793 where: short stacking energy: -126.310 Base-Backbone interact. energy: -0.004 local terms energy: -124.071969 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -36.692 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: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -384.367188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.367188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.445673 (E_RNA) where: Base-Base interactions energy: -264.746 where: short stacking energy: -122.723 Base-Backbone interact. energy: -0.009 local terms energy: -119.690822 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -37.482 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: 68 Temperature: 1.100000 Total energy: -359.162402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.162402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.231357 (E_RNA) where: Base-Base interactions energy: -247.139 where: short stacking energy: -106.416 Base-Backbone interact. energy: -0.088 local terms energy: -112.004362 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -36.545 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: 68 Temperature: 1.150000 Total energy: -353.034532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.034532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.071362 (E_RNA) where: Base-Base interactions energy: -244.152 where: short stacking energy: -101.971 Base-Backbone interact. energy: -0.125 local terms energy: -108.794679 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -352.519196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.519196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.577242 (E_RNA) where: Base-Base interactions energy: -246.309 where: short stacking energy: -107.718 Base-Backbone interact. energy: -0.254 local terms energy: -106.013910 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -27.102 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: 68 Temperature: 1.250000 Total energy: -335.513372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.513372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.978546 (E_RNA) where: Base-Base interactions energy: -237.598 where: short stacking energy: -103.829 Base-Backbone interact. energy: -0.004 local terms energy: -98.376524 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -33.171 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: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -346.074510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.074510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.305386 (E_RNA) where: Base-Base interactions energy: -234.853 where: short stacking energy: -100.614 Base-Backbone interact. energy: -0.019 local terms energy: -111.433590 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -36.033 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: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -330.557128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.557128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.812256 (E_RNA) where: Base-Base interactions energy: -227.014 where: short stacking energy: -99.244 Base-Backbone interact. energy: -0.167 local terms energy: -103.631002 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -389.753324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.753324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.826869 (E_RNA) where: Base-Base interactions energy: -266.500 where: short stacking energy: -118.356 Base-Backbone interact. energy: -0.336 local terms energy: -122.990447 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -392.212741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.212741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.531486 (E_RNA) where: Base-Base interactions energy: -259.323 where: short stacking energy: -118.857 Base-Backbone interact. energy: -0.010 local terms energy: -133.198578 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -386.576816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.576816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.883889 (E_RNA) where: Base-Base interactions energy: -260.586 where: short stacking energy: -118.830 Base-Backbone interact. energy: 1.023 local terms energy: -127.321128 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -378.517196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.517196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.601486 (E_RNA) where: Base-Base interactions energy: -253.305 where: short stacking energy: -113.872 Base-Backbone interact. energy: -0.259 local terms energy: -125.036819 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -357.559250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.559250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.075046 (E_RNA) where: Base-Base interactions energy: -248.721 where: short stacking energy: -106.754 Base-Backbone interact. energy: -0.006 local terms energy: -109.347742 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -32.157 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: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -354.811318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.811318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.169813 (E_RNA) where: Base-Base interactions energy: -246.510 where: short stacking energy: -98.865 Base-Backbone interact. energy: -1.038 local terms energy: -107.621739 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -32.574 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -340.413633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.413633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.637816 (E_RNA) where: Base-Base interactions energy: -238.306 where: short stacking energy: -106.978 Base-Backbone interact. energy: -0.025 local terms energy: -102.307659 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -32.597 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: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -339.307587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.307587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.573134 (E_RNA) where: Base-Base interactions energy: -229.247 where: short stacking energy: -106.733 Base-Backbone interact. energy: 1.548 local terms energy: -111.873380 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -340.268375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.268375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.764096 (E_RNA) where: Base-Base interactions energy: -226.210 where: short stacking energy: -104.074 Base-Backbone interact. energy: -0.082 local terms energy: -114.471935 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -36.060 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -315.374269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.374269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.510470 (E_RNA) where: Base-Base interactions energy: -214.445 where: short stacking energy: -96.950 Base-Backbone interact. energy: -0.519 local terms energy: -100.546404 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -27.045 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: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -387.830188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.830188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.940883 (E_RNA) where: Base-Base interactions energy: -262.966 where: short stacking energy: -123.475 Base-Backbone interact. energy: -0.039 local terms energy: -124.936234 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -394.607074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.607074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.994660 (E_RNA) where: Base-Base interactions energy: -272.807 where: short stacking energy: -121.630 Base-Backbone interact. energy: -0.000 local terms energy: -122.187443 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -380.195663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.195663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.254450 (E_RNA) where: Base-Base interactions energy: -256.205 where: short stacking energy: -110.119 Base-Backbone interact. energy: -0.001 local terms energy: -124.047850 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -37.413 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: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -371.121555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.121555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.518485 (E_RNA) where: Base-Base interactions energy: -251.267 where: short stacking energy: -114.854 Base-Backbone interact. energy: -0.052 local terms energy: -120.200199 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -369.887246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.887246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.033075 (E_RNA) where: Base-Base interactions energy: -245.441 where: short stacking energy: -117.327 Base-Backbone interact. energy: -0.436 local terms energy: -124.156744 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -354.631594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.631594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.032296 (E_RNA) where: Base-Base interactions energy: -239.157 where: short stacking energy: -99.534 Base-Backbone interact. energy: -1.311 local terms energy: -114.564251 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -34.782 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: 70 Temperature: 1.200000 Total energy: -351.334898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.334898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.492032 (E_RNA) where: Base-Base interactions energy: -235.995 where: short stacking energy: -95.372 Base-Backbone interact. energy: -0.064 local terms energy: -115.432200 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -33.146 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: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -353.106642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.106642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.290330 (E_RNA) where: Base-Base interactions energy: -235.782 where: short stacking energy: -102.818 Base-Backbone interact. energy: -0.118 local terms energy: -117.390029 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -30.888 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -339.232949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.232949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.591000 (E_RNA) where: Base-Base interactions energy: -230.921 where: short stacking energy: -105.500 Base-Backbone interact. energy: -0.017 local terms energy: -108.652624 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -33.968 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: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -328.201677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.201677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.411841 (E_RNA) where: Base-Base interactions energy: -224.047 where: short stacking energy: -97.643 Base-Backbone interact. energy: -0.291 local terms energy: -104.073768 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -32.877 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: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -387.008925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.008925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.090434 (E_RNA) where: Base-Base interactions energy: -262.072 where: short stacking energy: -114.935 Base-Backbone interact. energy: -0.041 local terms energy: -124.978351 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -34.238 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: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -378.802849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.802849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.017688 (E_RNA) where: Base-Base interactions energy: -249.206 where: short stacking energy: -103.616 Base-Backbone interact. energy: -0.876 local terms energy: -128.935863 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -33.865 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: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -386.653355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.653355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.088968 (E_RNA) where: Base-Base interactions energy: -259.618 where: short stacking energy: -120.919 Base-Backbone interact. energy: -0.581 local terms energy: -126.889807 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -33.829 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: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -367.439959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.439959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.957047 (E_RNA) where: Base-Base interactions energy: -253.621 where: short stacking energy: -110.684 Base-Backbone interact. energy: -0.023 local terms energy: -114.312820 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -33.528 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: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -359.857480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.857480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.383969 (E_RNA) where: Base-Base interactions energy: -247.097 where: short stacking energy: -115.237 Base-Backbone interact. energy: -0.727 local terms energy: -112.559276 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -34.167 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: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -352.969599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.969599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.143129 (E_RNA) where: Base-Base interactions energy: -237.128 where: short stacking energy: -99.101 Base-Backbone interact. energy: -0.603 local terms energy: -115.412642 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -31.203 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: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -353.601800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.601800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.044779 (E_RNA) where: Base-Base interactions energy: -245.163 where: short stacking energy: -106.817 Base-Backbone interact. energy: -0.395 local terms energy: -108.486702 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -31.079 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: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -336.096493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.096493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.341826 (E_RNA) where: Base-Base interactions energy: -227.240 where: short stacking energy: -93.728 Base-Backbone interact. energy: -0.329 local terms energy: -108.772553 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -30.347 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: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -326.544734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.544734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.561541 (E_RNA) where: Base-Base interactions energy: -236.668 where: short stacking energy: -110.899 Base-Backbone interact. energy: -0.056 local terms energy: -89.838076 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -29.313 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: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -339.629817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.629817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.951834 (E_RNA) where: Base-Base interactions energy: -232.369 where: short stacking energy: -104.903 Base-Backbone interact. energy: -0.664 local terms energy: -106.918437 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -29.626 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -400.215354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.215354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.367103 (E_RNA) where: Base-Base interactions energy: -271.308 where: short stacking energy: -133.082 Base-Backbone interact. energy: -0.021 local terms energy: -129.037761 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -381.375009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.375009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.426868 (E_RNA) where: Base-Base interactions energy: -259.879 where: short stacking energy: -118.462 Base-Backbone interact. energy: -0.642 local terms energy: -120.905830 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -36.174 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: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -377.395950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.395950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.436891 (E_RNA) where: Base-Base interactions energy: -252.845 where: short stacking energy: -110.632 Base-Backbone interact. energy: -0.026 local terms energy: -124.566348 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -34.618 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: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -371.117593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.117593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.217733 (E_RNA) where: Base-Base interactions energy: -249.223 where: short stacking energy: -108.647 Base-Backbone interact. energy: -0.160 local terms energy: -121.835203 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -35.657 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: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -366.781758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.781758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.060684 (E_RNA) where: Base-Base interactions energy: -250.826 where: short stacking energy: -124.373 Base-Backbone interact. energy: -0.098 local terms energy: -116.136847 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -348.867220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.867220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.926296 (E_RNA) where: Base-Base interactions energy: -242.595 where: short stacking energy: -105.989 Base-Backbone interact. energy: 2.130 local terms energy: -108.461406 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -26.885 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: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -356.005126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.005126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.122016 (E_RNA) where: Base-Base interactions energy: -241.912 where: short stacking energy: -107.309 Base-Backbone interact. energy: -0.390 local terms energy: -113.820661 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -36.660 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: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -334.555002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.555002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.904693 (E_RNA) where: Base-Base interactions energy: -229.926 where: short stacking energy: -107.512 Base-Backbone interact. energy: -0.759 local terms energy: -104.219195 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -33.129 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: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -344.640129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.640129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.773275 (E_RNA) where: Base-Base interactions energy: -229.983 where: short stacking energy: -106.243 Base-Backbone interact. energy: -0.239 local terms energy: -114.551946 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -31.896 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -326.552830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.552830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.607421 (E_RNA) where: Base-Base interactions energy: -219.599 where: short stacking energy: -102.426 Base-Backbone interact. energy: -0.355 local terms energy: -107.653988 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -32.866 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: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -387.517428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.517428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.746753 (E_RNA) where: Base-Base interactions energy: -261.309 where: short stacking energy: -119.194 Base-Backbone interact. energy: -0.767 local terms energy: -125.670709 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -35.858 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: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -371.190511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.190511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.321283 (E_RNA) where: Base-Base interactions energy: -250.447 where: short stacking energy: -115.619 Base-Backbone interact. energy: -0.135 local terms energy: -120.739250 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -31.891 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: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -382.896032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.896032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.003982 (E_RNA) where: Base-Base interactions energy: -262.532 where: short stacking energy: -114.108 Base-Backbone interact. energy: 0.251 local terms energy: -120.723014 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -35.396 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: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -361.719280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.719280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.923792 (E_RNA) where: Base-Base interactions energy: -252.057 where: short stacking energy: -106.879 Base-Backbone interact. energy: 1.100 local terms energy: -110.966811 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -30.385 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -371.609270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.609270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.686036 (E_RNA) where: Base-Base interactions energy: -245.404 where: short stacking energy: -115.139 Base-Backbone interact. energy: -0.030 local terms energy: -126.252799 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -37.124 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: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -370.726671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.726671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.813101 (E_RNA) where: Base-Base interactions energy: -256.629 where: short stacking energy: -113.127 Base-Backbone interact. energy: -0.013 local terms energy: -114.170999 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -29.234 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -355.730252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.730252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.969577 (E_RNA) where: Base-Base interactions energy: -240.532 where: short stacking energy: -111.142 Base-Backbone interact. energy: -0.401 local terms energy: -115.036217 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -33.809 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: 73 Temperature: 1.250000 Total energy: -349.992981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.992981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.751956 (E_RNA) where: Base-Base interactions energy: -232.763 where: short stacking energy: -106.252 Base-Backbone interact. energy: -0.460 local terms energy: -117.529672 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -32.096 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -333.003279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.003279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.546070 (E_RNA) where: Base-Base interactions energy: -222.323 where: short stacking energy: -93.803 Base-Backbone interact. energy: -0.417 local terms energy: -110.806400 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -30.610 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -317.327752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.327752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.585080 (E_RNA) where: Base-Base interactions energy: -216.284 where: short stacking energy: -92.423 Base-Backbone interact. energy: -0.223 local terms energy: -101.078285 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -33.322 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: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -389.565895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.565895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.606877 (E_RNA) where: Base-Base interactions energy: -275.226 where: short stacking energy: -127.348 Base-Backbone interact. energy: -0.936 local terms energy: -113.445287 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -33.353 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: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -381.986445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.986445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.120502 (E_RNA) where: Base-Base interactions energy: -264.815 where: short stacking energy: -108.393 Base-Backbone interact. energy: -0.593 local terms energy: -116.712220 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -29.837 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -379.421181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.421181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.727168 (E_RNA) where: Base-Base interactions energy: -260.395 where: short stacking energy: -121.155 Base-Backbone interact. energy: -0.014 local terms energy: -119.317537 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -36.066 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: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -369.276113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.276113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.454292 (E_RNA) where: Base-Base interactions energy: -246.633 where: short stacking energy: -107.020 Base-Backbone interact. energy: -0.099 local terms energy: -122.722346 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -363.437085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.437085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.887820 (E_RNA) where: Base-Base interactions energy: -252.379 where: short stacking energy: -114.398 Base-Backbone interact. energy: -0.015 local terms energy: -111.493739 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -34.584 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -363.672491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.672491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.696213 (E_RNA) where: Base-Base interactions energy: -243.874 where: short stacking energy: -115.069 Base-Backbone interact. energy: -0.053 local terms energy: -119.768656 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -31.610 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: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -354.446478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.446478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.528102 (E_RNA) where: Base-Base interactions energy: -243.039 where: short stacking energy: -108.589 Base-Backbone interact. energy: -0.707 local terms energy: -110.782168 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -31.487 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: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -344.819188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.819188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.343932 (E_RNA) where: Base-Base interactions energy: -225.950 where: short stacking energy: -103.565 Base-Backbone interact. energy: -0.088 local terms energy: -119.306074 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -35.217 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: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -338.664464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.664464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.831243 (E_RNA) where: Base-Base interactions energy: -225.027 where: short stacking energy: -98.157 Base-Backbone interact. energy: -0.319 local terms energy: -113.484579 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -29.775 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: 74 Temperature: 1.350000 Total energy: -333.802082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.802082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.890253 (E_RNA) where: Base-Base interactions energy: -221.447 where: short stacking energy: -91.291 Base-Backbone interact. energy: -0.818 local terms energy: -111.625776 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -33.429 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: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -397.641836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.641836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.946794 (E_RNA) where: Base-Base interactions energy: -268.575 where: short stacking energy: -120.878 Base-Backbone interact. energy: -0.581 local terms energy: -128.790874 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -34.949 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: 75 Temperature: 0.950000 Total energy: -389.445138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.445138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.716617 (E_RNA) where: Base-Base interactions energy: -265.718 where: short stacking energy: -124.215 Base-Backbone interact. energy: -0.419 local terms energy: -123.579985 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -370.671688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.671688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.678521 (E_RNA) where: Base-Base interactions energy: -250.429 where: short stacking energy: -107.830 Base-Backbone interact. energy: -0.918 local terms energy: -119.332217 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -361.256464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.256464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.544252 (E_RNA) where: Base-Base interactions energy: -250.720 where: short stacking energy: -101.550 Base-Backbone interact. energy: -0.072 local terms energy: -110.752427 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -33.955 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: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -366.711724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.711724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.144208 (E_RNA) where: Base-Base interactions energy: -259.793 where: short stacking energy: -111.831 Base-Backbone interact. energy: -0.001 local terms energy: -107.349925 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -32.607 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: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -355.726841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.726841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.974088 (E_RNA) where: Base-Base interactions energy: -232.926 where: short stacking energy: -101.925 Base-Backbone interact. energy: -0.500 local terms energy: -122.548815 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -33.406 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: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -355.637558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.637558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.752605 (E_RNA) where: Base-Base interactions energy: -239.341 where: short stacking energy: -106.702 Base-Backbone interact. energy: -0.440 local terms energy: -115.971191 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -340.322076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.322076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.584578 (E_RNA) where: Base-Base interactions energy: -235.355 where: short stacking energy: -99.361 Base-Backbone interact. energy: -0.154 local terms energy: -105.074751 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -26.369 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: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -333.087751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.087751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.274345 (E_RNA) where: Base-Base interactions energy: -230.037 where: short stacking energy: -100.051 Base-Backbone interact. energy: -0.386 local terms energy: -102.851953 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -30.451 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: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -321.534747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.534747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.429922 (E_RNA) where: Base-Base interactions energy: -218.673 where: short stacking energy: -99.439 Base-Backbone interact. energy: -0.125 local terms energy: -103.631498 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -31.929 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -390.707837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.707837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.796658 (E_RNA) where: Base-Base interactions energy: -260.303 where: short stacking energy: -116.910 Base-Backbone interact. energy: 0.461 local terms energy: -130.954422 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -378.534060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.534060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.561967 (E_RNA) where: Base-Base interactions energy: -260.895 where: short stacking energy: -110.151 Base-Backbone interact. energy: -0.119 local terms energy: -117.548240 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -377.748873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.748873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.873320 (E_RNA) where: Base-Base interactions energy: -265.195 where: short stacking energy: -117.919 Base-Backbone interact. energy: -0.127 local terms energy: -112.550624 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -33.747 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: 76 Temperature: 1.050000 Total energy: -371.532517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.532517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.834189 (E_RNA) where: Base-Base interactions energy: -249.499 where: short stacking energy: -115.291 Base-Backbone interact. energy: -1.088 local terms energy: -121.246768 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -35.133 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: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -357.558621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.558621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.127284 (E_RNA) where: Base-Base interactions energy: -245.302 where: short stacking energy: -113.540 Base-Backbone interact. energy: -0.393 local terms energy: -112.431924 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -355.639258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.639258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.720067 (E_RNA) where: Base-Base interactions energy: -238.669 where: short stacking energy: -100.848 Base-Backbone interact. energy: -0.591 local terms energy: -116.460097 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -31.694 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: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -343.753503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.753503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.162719 (E_RNA) where: Base-Base interactions energy: -236.069 where: short stacking energy: -102.640 Base-Backbone interact. energy: -0.247 local terms energy: -107.847176 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -32.278 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: 76 Temperature: 1.250000 Total energy: -339.360244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.360244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.136141 (E_RNA) where: Base-Base interactions energy: -237.611 where: short stacking energy: -103.160 Base-Backbone interact. energy: -0.107 local terms energy: -102.418073 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -25.667 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -337.676920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.676920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.954183 (E_RNA) where: Base-Base interactions energy: -241.781 where: short stacking energy: -105.427 Base-Backbone interact. energy: -0.375 local terms energy: -95.797376 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -3.230 tors. eta vs tors. theta energy: -31.415 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: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -324.119557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.119557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.307279 (E_RNA) where: Base-Base interactions energy: -223.036 where: short stacking energy: -91.522 Base-Backbone interact. energy: -0.188 local terms energy: -101.083901 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -29.601 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: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -393.457288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.457288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.976471 (E_RNA) where: Base-Base interactions energy: -262.217 where: short stacking energy: -120.192 Base-Backbone interact. energy: -0.000 local terms energy: -131.758607 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -37.814 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: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -396.178208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.178208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.514128 (E_RNA) where: Base-Base interactions energy: -274.887 where: short stacking energy: -123.391 Base-Backbone interact. energy: -0.590 local terms energy: -121.037100 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -385.773207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.773207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.816445 (E_RNA) where: Base-Base interactions energy: -254.119 where: short stacking energy: -116.601 Base-Backbone interact. energy: -0.044 local terms energy: -131.654210 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -357.698089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.698089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.954644 (E_RNA) where: Base-Base interactions energy: -238.991 where: short stacking energy: -107.082 Base-Backbone interact. energy: -1.291 local terms energy: -117.671875 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -34.630 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: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -373.279475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.279475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.335457 (E_RNA) where: Base-Base interactions energy: -248.553 where: short stacking energy: -109.883 Base-Backbone interact. energy: -0.001 local terms energy: -124.781359 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -38.840 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: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -365.317622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.317622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.780828 (E_RNA) where: Base-Base interactions energy: -247.223 where: short stacking energy: -108.898 Base-Backbone interact. energy: -0.027 local terms energy: -118.530870 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -359.989339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.989339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.180889 (E_RNA) where: Base-Base interactions energy: -245.058 where: short stacking energy: -104.290 Base-Backbone interact. energy: -0.251 local terms energy: -114.872280 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -29.437 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: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -341.230801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.230801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.252695 (E_RNA) where: Base-Base interactions energy: -244.738 where: short stacking energy: -101.735 Base-Backbone interact. energy: 0.572 local terms energy: -97.087389 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -6.238 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -329.444204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.444204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.615929 (E_RNA) where: Base-Base interactions energy: -222.665 where: short stacking energy: -94.063 Base-Backbone interact. energy: -0.355 local terms energy: -106.595286 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -26.418 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: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -329.881136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.881136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.095219 (E_RNA) where: Base-Base interactions energy: -228.097 where: short stacking energy: -94.577 Base-Backbone interact. energy: -0.021 local terms energy: -101.977056 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -390.643833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.643833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.765244 (E_RNA) where: Base-Base interactions energy: -271.069 where: short stacking energy: -121.982 Base-Backbone interact. energy: 0.297 local terms energy: -119.993451 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -37.091 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: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -387.271441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.271441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.418438 (E_RNA) where: Base-Base interactions energy: -267.998 where: short stacking energy: -122.299 Base-Backbone interact. energy: -0.003 local terms energy: -119.417891 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -35.144 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: 78 Temperature: 1.000000 Total energy: -387.740331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.740331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.774689 (E_RNA) where: Base-Base interactions energy: -260.904 where: short stacking energy: -114.419 Base-Backbone interact. energy: -0.006 local terms energy: -126.865218 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -382.739469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.739469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.743738 (E_RNA) where: Base-Base interactions energy: -264.997 where: short stacking energy: -121.481 Base-Backbone interact. energy: -0.012 local terms energy: -117.735208 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -360.568737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.568737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.628245 (E_RNA) where: Base-Base interactions energy: -250.049 where: short stacking energy: -110.429 Base-Backbone interact. energy: -0.087 local terms energy: -110.492086 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -353.195734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.195734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.437832 (E_RNA) where: Base-Base interactions energy: -244.524 where: short stacking energy: -115.308 Base-Backbone interact. energy: -0.788 local terms energy: -108.125679 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -30.693 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -341.510128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.510128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.116750 (E_RNA) where: Base-Base interactions energy: -227.606 where: short stacking energy: -96.536 Base-Backbone interact. energy: -0.129 local terms energy: -114.381160 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -28.246 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -335.536954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.536954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.687491 (E_RNA) where: Base-Base interactions energy: -233.146 where: short stacking energy: -99.303 Base-Backbone interact. energy: 1.424 local terms energy: -103.966328 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -29.918 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -337.845798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.845798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.351599 (E_RNA) where: Base-Base interactions energy: -234.594 where: short stacking energy: -99.841 Base-Backbone interact. energy: -0.106 local terms energy: -103.651088 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -337.727556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.727556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.081169 (E_RNA) where: Base-Base interactions energy: -237.585 where: short stacking energy: -98.785 Base-Backbone interact. energy: -0.006 local terms energy: -100.490225 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -32.250 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: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -387.974404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.974404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.186985 (E_RNA) where: Base-Base interactions energy: -261.034 where: short stacking energy: -122.150 Base-Backbone interact. energy: -3.156 local terms energy: -123.996734 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -390.043687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.043687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.155173 (E_RNA) where: Base-Base interactions energy: -266.496 where: short stacking energy: -118.071 Base-Backbone interact. energy: 1.599 local terms energy: -125.257873 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -380.807454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.807454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.146631 (E_RNA) where: Base-Base interactions energy: -266.211 where: short stacking energy: -119.170 Base-Backbone interact. energy: -0.028 local terms energy: -114.907450 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -375.320321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.320321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.394822 (E_RNA) where: Base-Base interactions energy: -253.636 where: short stacking energy: -111.773 Base-Backbone interact. energy: -0.014 local terms energy: -121.744691 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -362.423157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.423157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.699945 (E_RNA) where: Base-Base interactions energy: -247.276 where: short stacking energy: -108.791 Base-Backbone interact. energy: -0.001 local terms energy: -115.423033 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -359.339084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.339084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.567661 (E_RNA) where: Base-Base interactions energy: -245.616 where: short stacking energy: -111.193 Base-Backbone interact. energy: -0.008 local terms energy: -113.943973 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -30.893 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -341.388299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.388299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.026977 (E_RNA) where: Base-Base interactions energy: -236.354 where: short stacking energy: -106.295 Base-Backbone interact. energy: -0.098 local terms energy: -105.575442 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -31.673 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: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -351.535694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.535694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.752083 (E_RNA) where: Base-Base interactions energy: -236.375 where: short stacking energy: -108.810 Base-Backbone interact. energy: -0.110 local terms energy: -115.267651 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -31.695 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: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -329.096938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.096938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.720727 (E_RNA) where: Base-Base interactions energy: -215.972 where: short stacking energy: -109.530 Base-Backbone interact. energy: -0.003 local terms energy: -114.746215 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -325.805365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.805365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.063025 (E_RNA) where: Base-Base interactions energy: -226.540 where: short stacking energy: -101.181 Base-Backbone interact. energy: -0.869 local terms energy: -98.653459 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -26.454 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -390.369511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.369511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.669839 (E_RNA) where: Base-Base interactions energy: -268.508 where: short stacking energy: -117.255 Base-Backbone interact. energy: -0.116 local terms energy: -122.045419 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -36.915 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: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -387.773099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.773099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.260379 (E_RNA) where: Base-Base interactions energy: -264.461 where: short stacking energy: -123.296 Base-Backbone interact. energy: 0.322 local terms energy: -124.121829 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -34.700 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: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -389.894331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.894331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.261809 (E_RNA) where: Base-Base interactions energy: -270.657 where: short stacking energy: -126.531 Base-Backbone interact. energy: -0.748 local terms energy: -118.856623 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -373.194282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.194282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.314836 (E_RNA) where: Base-Base interactions energy: -250.821 where: short stacking energy: -112.533 Base-Backbone interact. energy: -0.005 local terms energy: -122.488670 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -363.259456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.259456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.610342 (E_RNA) where: Base-Base interactions energy: -254.525 where: short stacking energy: -115.164 Base-Backbone interact. energy: -0.151 local terms energy: -108.934864 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -354.715404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.715404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.188372 (E_RNA) where: Base-Base interactions energy: -239.485 where: short stacking energy: -106.703 Base-Backbone interact. energy: -0.670 local terms energy: -115.033130 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -34.208 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -361.214248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.214248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.340966 (E_RNA) where: Base-Base interactions energy: -243.782 where: short stacking energy: -105.242 Base-Backbone interact. energy: -1.009 local terms energy: -116.550288 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -34.921 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: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -344.330976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.330976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.704459 (E_RNA) where: Base-Base interactions energy: -235.707 where: short stacking energy: -98.976 Base-Backbone interact. energy: -0.366 local terms energy: -108.631970 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -32.037 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -340.663946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.663946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.122823 (E_RNA) where: Base-Base interactions energy: -231.978 where: short stacking energy: -104.030 Base-Backbone interact. energy: -0.166 local terms energy: -108.978705 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -31.884 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -319.215993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.215993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.533880 (E_RNA) where: Base-Base interactions energy: -223.114 where: short stacking energy: -98.282 Base-Backbone interact. energy: -0.089 local terms energy: -96.331137 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -25.944 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: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -387.674841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.674841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.674841 (E_RNA) where: Base-Base interactions energy: -264.292 where: short stacking energy: -119.220 Base-Backbone interact. energy: -0.211 local terms energy: -123.171868 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -36.652 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: 81 Temperature: 0.950000 Total energy: -390.727422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.727422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.795108 (E_RNA) where: Base-Base interactions energy: -265.323 where: short stacking energy: -115.521 Base-Backbone interact. energy: -0.002 local terms energy: -125.470265 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -386.582358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.582358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.679687 (E_RNA) where: Base-Base interactions energy: -268.628 where: short stacking energy: -121.706 Base-Backbone interact. energy: -0.623 local terms energy: -117.428396 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -363.895852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.895852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.144646 (E_RNA) where: Base-Base interactions energy: -244.442 where: short stacking energy: -113.646 Base-Backbone interact. energy: -0.063 local terms energy: -119.639632 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -33.659 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: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -363.584908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.584908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.956747 (E_RNA) where: Base-Base interactions energy: -239.115 where: short stacking energy: -110.071 Base-Backbone interact. energy: -0.001 local terms energy: -124.840599 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -35.389 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: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -364.629508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.629508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.889576 (E_RNA) where: Base-Base interactions energy: -251.567 where: short stacking energy: -116.328 Base-Backbone interact. energy: -1.110 local terms energy: -112.212919 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -348.884848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.884848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.011900 (E_RNA) where: Base-Base interactions energy: -240.734 where: short stacking energy: -105.714 Base-Backbone interact. energy: -0.047 local terms energy: -108.230934 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -33.646 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: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -336.813468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.813468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.065584 (E_RNA) where: Base-Base interactions energy: -228.424 where: short stacking energy: -96.653 Base-Backbone interact. energy: -0.232 local terms energy: -108.409893 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -27.541 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: 81 Temperature: 1.300000 Total energy: -322.395740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.395740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.918302 (E_RNA) where: Base-Base interactions energy: -219.042 where: short stacking energy: -93.819 Base-Backbone interact. energy: -0.102 local terms energy: -103.774861 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -26.154 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -311.542154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.542154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.107296 (E_RNA) where: Base-Base interactions energy: -212.423 where: short stacking energy: -82.526 Base-Backbone interact. energy: -0.550 local terms energy: -99.134132 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -23.752 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: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -396.797510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.797510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.394117 (E_RNA) where: Base-Base interactions energy: -264.453 where: short stacking energy: -114.789 Base-Backbone interact. energy: 0.029 local terms energy: -132.970353 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -379.011533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.011533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.231138 (E_RNA) where: Base-Base interactions energy: -249.521 where: short stacking energy: -115.313 Base-Backbone interact. energy: -0.285 local terms energy: -129.424311 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -33.475 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: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -382.033003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.033003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.195229 (E_RNA) where: Base-Base interactions energy: -257.302 where: short stacking energy: -122.162 Base-Backbone interact. energy: -1.182 local terms energy: -123.711659 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -36.496 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: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -370.388427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.388427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.516588 (E_RNA) where: Base-Base interactions energy: -246.705 where: short stacking energy: -115.788 Base-Backbone interact. energy: -0.514 local terms energy: -123.298271 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -352.977097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.977097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.329571 (E_RNA) where: Base-Base interactions energy: -238.934 where: short stacking energy: -109.617 Base-Backbone interact. energy: -0.177 local terms energy: -114.218710 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -30.151 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: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -362.023703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.023703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.117968 (E_RNA) where: Base-Base interactions energy: -252.170 where: short stacking energy: -107.711 Base-Backbone interact. energy: 0.015 local terms energy: -109.962702 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -31.190 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -348.372476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.372476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.527244 (E_RNA) where: Base-Base interactions energy: -237.532 where: short stacking energy: -107.248 Base-Backbone interact. energy: -0.026 local terms energy: -110.969473 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -36.899 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: 82 Temperature: 1.250000 Total energy: -333.414613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.414613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.887453 (E_RNA) where: Base-Base interactions energy: -231.432 where: short stacking energy: -103.636 Base-Backbone interact. energy: -0.006 local terms energy: -102.449814 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -331.174237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.174237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.748385 (E_RNA) where: Base-Base interactions energy: -219.632 where: short stacking energy: -99.054 Base-Backbone interact. energy: -0.380 local terms energy: -111.736960 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -30.870 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -333.460484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.460484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.195519 (E_RNA) where: Base-Base interactions energy: -232.163 where: short stacking energy: -102.132 Base-Backbone interact. energy: -0.237 local terms energy: -101.795795 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: -30.879 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -393.717189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.717189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.877379 (E_RNA) where: Base-Base interactions energy: -266.896 where: short stacking energy: -112.267 Base-Backbone interact. energy: -0.005 local terms energy: -126.977019 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -36.381 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: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -382.869839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.869839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.971120 (E_RNA) where: Base-Base interactions energy: -264.751 where: short stacking energy: -116.158 Base-Backbone interact. energy: -0.392 local terms energy: -117.828038 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -377.742293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.742293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.978424 (E_RNA) where: Base-Base interactions energy: -253.036 where: short stacking energy: -110.778 Base-Backbone interact. energy: -0.293 local terms energy: -124.650146 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -364.903686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.903686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.973647 (E_RNA) where: Base-Base interactions energy: -251.343 where: short stacking energy: -108.572 Base-Backbone interact. energy: -0.712 local terms energy: -112.918978 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -31.657 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: 83 Temperature: 1.100000 Total energy: -371.168308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.168308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.230963 (E_RNA) where: Base-Base interactions energy: -248.709 where: short stacking energy: -115.853 Base-Backbone interact. energy: -0.045 local terms energy: -122.477479 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -354.707268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.707268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.830159 (E_RNA) where: Base-Base interactions energy: -242.104 where: short stacking energy: -113.177 Base-Backbone interact. energy: -0.569 local terms energy: -112.157158 where: bonds (distance) C4'-P energy: -7.861 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -35.914 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: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -349.910484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.910484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.981518 (E_RNA) where: Base-Base interactions energy: -245.898 where: short stacking energy: -102.117 Base-Backbone interact. energy: -1.340 local terms energy: -102.743409 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -32.908 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: 83 Temperature: 1.250000 Total energy: -339.191013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.191013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.303943 (E_RNA) where: Base-Base interactions energy: -232.482 where: short stacking energy: -94.716 Base-Backbone interact. energy: -0.004 local terms energy: -106.817860 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -34.522 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: 83 Temperature: 1.300000 Total energy: -337.067837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.067837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.362240 (E_RNA) where: Base-Base interactions energy: -226.256 where: short stacking energy: -99.668 Base-Backbone interact. energy: -0.015 local terms energy: -111.091331 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -32.670 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -328.231605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.231605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.429314 (E_RNA) where: Base-Base interactions energy: -226.046 where: short stacking energy: -101.306 Base-Backbone interact. energy: -0.109 local terms energy: -102.273969 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -27.376 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: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -403.437311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.437311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.668177 (E_RNA) where: Base-Base interactions energy: -271.688 where: short stacking energy: -119.797 Base-Backbone interact. energy: -0.293 local terms energy: -131.687656 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -387.510977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.510977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.877864 (E_RNA) where: Base-Base interactions energy: -257.150 where: short stacking energy: -118.936 Base-Backbone interact. energy: 0.707 local terms energy: -131.435035 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -36.235 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: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -376.387478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.387478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.522173 (E_RNA) where: Base-Base interactions energy: -255.042 where: short stacking energy: -113.296 Base-Backbone interact. energy: -0.013 local terms energy: -121.467780 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -35.781 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: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -371.741866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.741866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.961355 (E_RNA) where: Base-Base interactions energy: -254.315 where: short stacking energy: -111.702 Base-Backbone interact. energy: -0.005 local terms energy: -117.641002 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -366.255153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.255153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.541407 (E_RNA) where: Base-Base interactions energy: -237.532 where: short stacking energy: -111.089 Base-Backbone interact. energy: -0.313 local terms energy: -128.696567 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -36.549 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: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -362.569347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.569347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.754027 (E_RNA) where: Base-Base interactions energy: -249.178 where: short stacking energy: -114.119 Base-Backbone interact. energy: -0.788 local terms energy: -112.787356 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -359.883700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.883700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.098677 (E_RNA) where: Base-Base interactions energy: -242.553 where: short stacking energy: -115.189 Base-Backbone interact. energy: 0.239 local terms energy: -117.784987 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -356.854083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.854083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.874720 (E_RNA) where: Base-Base interactions energy: -240.194 where: short stacking energy: -101.767 Base-Backbone interact. energy: -1.143 local terms energy: -115.537714 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -29.580 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: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -334.480287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.480287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.625701 (E_RNA) where: Base-Base interactions energy: -231.672 where: short stacking energy: -104.827 Base-Backbone interact. energy: -0.148 local terms energy: -102.806499 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -31.872 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: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -324.394333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.394333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.563368 (E_RNA) where: Base-Base interactions energy: -232.969 where: short stacking energy: -105.393 Base-Backbone interact. energy: 0.507 local terms energy: -92.101745 where: bonds (distance) C4'-P energy: -9.274 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -26.962 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -397.832376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.832376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.462052 (E_RNA) where: Base-Base interactions energy: -274.196 where: short stacking energy: -121.416 Base-Backbone interact. energy: -0.017 local terms energy: -124.248871 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -38.442 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: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -382.948882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.948882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.983342 (E_RNA) where: Base-Base interactions energy: -259.151 where: short stacking energy: -112.579 Base-Backbone interact. energy: -0.479 local terms energy: -123.354241 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -36.864 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: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -384.789512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.789512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.865319 (E_RNA) where: Base-Base interactions energy: -262.363 where: short stacking energy: -119.668 Base-Backbone interact. energy: -0.347 local terms energy: -122.154696 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -33.792 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: 85 Temperature: 1.050000 Total energy: -367.239786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.239786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.388871 (E_RNA) where: Base-Base interactions energy: -254.481 where: short stacking energy: -112.223 Base-Backbone interact. energy: -0.015 local terms energy: -112.893247 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -362.162329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.162329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.257612 (E_RNA) where: Base-Base interactions energy: -247.521 where: short stacking energy: -105.839 Base-Backbone interact. energy: -0.841 local terms energy: -113.894992 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -33.656 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: 85 Temperature: 1.150000 Total energy: -357.341744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.341744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.536526 (E_RNA) where: Base-Base interactions energy: -242.668 where: short stacking energy: -110.044 Base-Backbone interact. energy: 0.319 local terms energy: -115.187628 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -36.160 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: 85 Temperature: 1.200000 Total energy: -349.078893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.078893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.240671 (E_RNA) where: Base-Base interactions energy: -237.962 where: short stacking energy: -100.151 Base-Backbone interact. energy: -0.112 local terms energy: -111.166997 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -31.110 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -356.033524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.033524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.207792 (E_RNA) where: Base-Base interactions energy: -249.056 where: short stacking energy: -111.337 Base-Backbone interact. energy: -0.118 local terms energy: -107.033915 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -331.354030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.354030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.093064 (E_RNA) where: Base-Base interactions energy: -222.169 where: short stacking energy: -103.950 Base-Backbone interact. energy: -0.510 local terms energy: -109.413978 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -32.230 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: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -327.474324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.474324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.837600 (E_RNA) where: Base-Base interactions energy: -233.554 where: short stacking energy: -96.480 Base-Backbone interact. energy: -0.345 local terms energy: -93.938911 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -13.064 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -26.074 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -395.281885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.281885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.377168 (E_RNA) where: Base-Base interactions energy: -263.954 where: short stacking energy: -120.050 Base-Backbone interact. energy: -0.026 local terms energy: -131.397067 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -382.925488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.925488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.327197 (E_RNA) where: Base-Base interactions energy: -253.610 where: short stacking energy: -115.066 Base-Backbone interact. energy: -0.707 local terms energy: -129.010384 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -381.395787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.395787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.002970 (E_RNA) where: Base-Base interactions energy: -259.823 where: short stacking energy: -112.003 Base-Backbone interact. energy: -0.001 local terms energy: -122.179391 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -36.207 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: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -368.112309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.112309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.119713 (E_RNA) where: Base-Base interactions energy: -255.328 where: short stacking energy: -105.945 Base-Backbone interact. energy: -0.078 local terms energy: -112.713231 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -29.720 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: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -358.955407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.955407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.246917 (E_RNA) where: Base-Base interactions energy: -238.299 where: short stacking energy: -103.355 Base-Backbone interact. energy: -0.008 local terms energy: -120.939474 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -32.893 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -358.379797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.379797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.544643 (E_RNA) where: Base-Base interactions energy: -245.579 where: short stacking energy: -106.849 Base-Backbone interact. energy: -0.004 local terms energy: -112.962325 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -28.803 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: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -344.126520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.126520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.506975 (E_RNA) where: Base-Base interactions energy: -238.999 where: short stacking energy: -103.779 Base-Backbone interact. energy: -0.171 local terms energy: -105.336688 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -345.313503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.313503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.538138 (E_RNA) where: Base-Base interactions energy: -235.064 where: short stacking energy: -105.816 Base-Backbone interact. energy: -0.338 local terms energy: -110.135646 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -32.905 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: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -334.031344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.031344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.462981 (E_RNA) where: Base-Base interactions energy: -228.251 where: short stacking energy: -98.340 Base-Backbone interact. energy: -0.007 local terms energy: -106.205148 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -33.025 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: 86 Temperature: 1.350000 Total energy: -305.773909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.773909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.347823 (E_RNA) where: Base-Base interactions energy: -205.992 where: short stacking energy: -87.493 Base-Backbone interact. energy: -0.120 local terms energy: -100.236413 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -12.480 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -28.054 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -380.157983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.157983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.337431 (E_RNA) where: Base-Base interactions energy: -262.793 where: short stacking energy: -120.685 Base-Backbone interact. energy: -0.388 local terms energy: -117.156945 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -31.311 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: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -388.644572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.644572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.649426 (E_RNA) where: Base-Base interactions energy: -264.459 where: short stacking energy: -117.050 Base-Backbone interact. energy: 0.205 local terms energy: -124.396156 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -382.454908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.454908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.618930 (E_RNA) where: Base-Base interactions energy: -257.772 where: short stacking energy: -111.428 Base-Backbone interact. energy: -0.006 local terms energy: -124.840973 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -369.213013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.213013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.771492 (E_RNA) where: Base-Base interactions energy: -246.180 where: short stacking energy: -106.296 Base-Backbone interact. energy: -0.004 local terms energy: -123.588081 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -357.491516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.491516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.640498 (E_RNA) where: Base-Base interactions energy: -244.077 where: short stacking energy: -101.093 Base-Backbone interact. energy: -0.431 local terms energy: -113.132082 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -30.816 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: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -347.052156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.052156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.192742 (E_RNA) where: Base-Base interactions energy: -234.121 where: short stacking energy: -97.659 Base-Backbone interact. energy: -0.091 local terms energy: -112.979946 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -29.581 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -348.431418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.431418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.978974 (E_RNA) where: Base-Base interactions energy: -238.848 where: short stacking energy: -105.787 Base-Backbone interact. energy: -0.348 local terms energy: -109.782860 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -33.134 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: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -337.250881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.250881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.501468 (E_RNA) where: Base-Base interactions energy: -235.851 where: short stacking energy: -105.952 Base-Backbone interact. energy: -0.312 local terms energy: -101.338944 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -9.611 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -29.362 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: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -304.053973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.053973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.045950 (E_RNA) where: Base-Base interactions energy: -207.983 where: short stacking energy: -83.192 Base-Backbone interact. energy: -0.216 local terms energy: -98.846880 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -19.543 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. 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: -341.264317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.264317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.719533 (E_RNA) where: Base-Base interactions energy: -240.572 where: short stacking energy: -108.388 Base-Backbone interact. energy: -0.057 local terms energy: -101.090160 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -30.276 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: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -389.984596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.984596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.178128 (E_RNA) where: Base-Base interactions energy: -270.505 where: short stacking energy: -122.826 Base-Backbone interact. energy: -0.197 local terms energy: -119.475935 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -35.056 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -373.644427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.644427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.883575 (E_RNA) where: Base-Base interactions energy: -252.441 where: short stacking energy: -112.889 Base-Backbone interact. energy: -0.243 local terms energy: -121.200119 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -32.833 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: 88 Temperature: 1.000000 Total energy: -379.770314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.770314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.060580 (E_RNA) where: Base-Base interactions energy: -266.820 where: short stacking energy: -120.294 Base-Backbone interact. energy: -0.009 local terms energy: -113.232070 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -371.226520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.226520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.336035 (E_RNA) where: Base-Base interactions energy: -258.836 where: short stacking energy: -116.424 Base-Backbone interact. energy: -0.011 local terms energy: -112.489226 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -35.335 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: 88 Temperature: 1.100000 Total energy: -348.987735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.987735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.411789 (E_RNA) where: Base-Base interactions energy: -228.638 where: short stacking energy: -99.561 Base-Backbone interact. energy: -0.009 local terms energy: -120.764457 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -31.808 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -349.937589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.937589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.151532 (E_RNA) where: Base-Base interactions energy: -231.360 where: short stacking energy: -98.147 Base-Backbone interact. energy: -0.175 local terms energy: -118.617357 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -348.769475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.769475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.306217 (E_RNA) where: Base-Base interactions energy: -242.236 where: short stacking energy: -111.054 Base-Backbone interact. energy: -0.001 local terms energy: -107.068842 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -332.131808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.131808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.462603 (E_RNA) where: Base-Base interactions energy: -231.674 where: short stacking energy: -101.958 Base-Backbone interact. energy: -0.020 local terms energy: -100.767992 where: bonds (distance) C4'-P energy: -8.937 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -32.449 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: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -332.532652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.532652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.834150 (E_RNA) where: Base-Base interactions energy: -226.388 where: short stacking energy: -99.432 Base-Backbone interact. energy: -0.684 local terms energy: -105.762172 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -29.112 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: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -289.447474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.447474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.735440 (E_RNA) where: Base-Base interactions energy: -192.547 where: short stacking energy: -77.913 Base-Backbone interact. energy: -0.229 local terms energy: -99.959720 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -22.637 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: 89 Temperature: 0.900000 Total energy: -391.130713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.130713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.279573 (E_RNA) where: Base-Base interactions energy: -267.900 where: short stacking energy: -116.711 Base-Backbone interact. energy: -0.001 local terms energy: -123.378848 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -384.801003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.801003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.886467 (E_RNA) where: Base-Base interactions energy: -259.658 where: short stacking energy: -114.385 Base-Backbone interact. energy: -0.489 local terms energy: -124.739543 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -379.866429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.866429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.906010 (E_RNA) where: Base-Base interactions energy: -255.322 where: short stacking energy: -121.324 Base-Backbone interact. energy: -0.327 local terms energy: -124.257048 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -36.084 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: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -371.575942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.575942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.907334 (E_RNA) where: Base-Base interactions energy: -253.491 where: short stacking energy: -114.165 Base-Backbone interact. energy: -0.492 local terms energy: -117.924703 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -32.281 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -360.960698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.960698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.149364 (E_RNA) where: Base-Base interactions energy: -244.057 where: short stacking energy: -108.845 Base-Backbone interact. energy: -0.835 local terms energy: -116.257332 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -333.520055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.520055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.695669 (E_RNA) where: Base-Base interactions energy: -222.544 where: short stacking energy: -92.596 Base-Backbone interact. energy: -0.321 local terms energy: -110.830552 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -27.548 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: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -352.595716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.595716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.653264 (E_RNA) where: Base-Base interactions energy: -243.216 where: short stacking energy: -105.223 Base-Backbone interact. energy: -0.044 local terms energy: -109.393840 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -31.653 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: 89 Temperature: 1.250000 Total energy: -354.292799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.292799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.365202 (E_RNA) where: Base-Base interactions energy: -245.014 where: short stacking energy: -101.057 Base-Backbone interact. energy: 0.888 local terms energy: -110.239366 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -313.199538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.199538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.460063 (E_RNA) where: Base-Base interactions energy: -218.171 where: short stacking energy: -95.204 Base-Backbone interact. energy: -0.009 local terms energy: -95.279525 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -21.194 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: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -301.274608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.274608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.953834 (E_RNA) where: Base-Base interactions energy: -213.005 where: short stacking energy: -89.646 Base-Backbone interact. energy: -0.534 local terms energy: -88.414400 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -21.643 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: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -385.759181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.759181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.049779 (E_RNA) where: Base-Base interactions energy: -263.508 where: short stacking energy: -119.775 Base-Backbone interact. energy: -0.631 local terms energy: -121.911566 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -390.006369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.006369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.111883 (E_RNA) where: Base-Base interactions energy: -268.567 where: short stacking energy: -115.737 Base-Backbone interact. energy: -0.826 local terms energy: -120.719724 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -366.685248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.685248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.847765 (E_RNA) where: Base-Base interactions energy: -258.631 where: short stacking energy: -115.970 Base-Backbone interact. energy: -0.084 local terms energy: -108.133574 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -30.290 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: 90 Temperature: 1.050000 Total energy: -364.959787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.959787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.247903 (E_RNA) where: Base-Base interactions energy: -244.303 where: short stacking energy: -106.066 Base-Backbone interact. energy: -0.012 local terms energy: -120.932526 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -35.252 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: 90 Temperature: 1.100000 Total energy: -363.469162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.469162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.707012 (E_RNA) where: Base-Base interactions energy: -249.416 where: short stacking energy: -115.284 Base-Backbone interact. energy: -0.064 local terms energy: -114.226584 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -32.716 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -353.322127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.322127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.423297 (E_RNA) where: Base-Base interactions energy: -238.818 where: short stacking energy: -100.455 Base-Backbone interact. energy: 0.791 local terms energy: -115.396550 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -346.632660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.632660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.695086 (E_RNA) where: Base-Base interactions energy: -236.786 where: short stacking energy: -95.063 Base-Backbone interact. energy: 0.392 local terms energy: -110.300812 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -31.852 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: 90 Temperature: 1.250000 Total energy: -343.730845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.730845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.139424 (E_RNA) where: Base-Base interactions energy: -232.060 where: short stacking energy: -103.245 Base-Backbone interact. energy: -0.010 local terms energy: -112.069531 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -32.840 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: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -319.000865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.000865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.431041 (E_RNA) where: Base-Base interactions energy: -209.368 where: short stacking energy: -94.356 Base-Backbone interact. energy: -0.010 local terms energy: -110.052578 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -32.108 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -322.514999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.514999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.741894 (E_RNA) where: Base-Base interactions energy: -226.063 where: short stacking energy: -101.610 Base-Backbone interact. energy: 0.418 local terms energy: -97.096630 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -30.816 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: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -387.106683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.106683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.161957 (E_RNA) where: Base-Base interactions energy: -264.805 where: short stacking energy: -118.916 Base-Backbone interact. energy: -0.084 local terms energy: -122.272837 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -34.313 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: 91 Temperature: 0.950000 Total energy: -384.403344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.403344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.493987 (E_RNA) where: Base-Base interactions energy: -266.529 where: short stacking energy: -114.486 Base-Backbone interact. energy: -0.356 local terms energy: -117.609046 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -35.700 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -366.575757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.575757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.971252 (E_RNA) where: Base-Base interactions energy: -252.008 where: short stacking energy: -106.615 Base-Backbone interact. energy: -0.178 local terms energy: -114.785205 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -30.182 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: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -362.860457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.860457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.989822 (E_RNA) where: Base-Base interactions energy: -251.354 where: short stacking energy: -109.264 Base-Backbone interact. energy: -0.187 local terms energy: -111.449088 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -34.846 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: 91 Temperature: 1.100000 Total energy: -363.458349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.458349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.554291 (E_RNA) where: Base-Base interactions energy: -242.027 where: short stacking energy: -105.034 Base-Backbone interact. energy: -1.211 local terms energy: -120.316434 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -33.068 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: 91 Temperature: 1.150000 Total energy: -355.298259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.298259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.409192 (E_RNA) where: Base-Base interactions energy: -238.954 where: short stacking energy: -106.149 Base-Backbone interact. energy: -0.005 local terms energy: -116.450265 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -343.646470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.646470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.794070 (E_RNA) where: Base-Base interactions energy: -229.221 where: short stacking energy: -97.619 Base-Backbone interact. energy: -0.380 local terms energy: -114.193900 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -30.609 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: 91 Temperature: 1.250000 Total energy: -348.879226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.879226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.949842 (E_RNA) where: Base-Base interactions energy: -245.529 where: short stacking energy: -106.683 Base-Backbone interact. energy: -0.124 local terms energy: -103.296553 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -32.106 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: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -324.257311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.257311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.093763 (E_RNA) where: Base-Base interactions energy: -219.187 where: short stacking energy: -91.522 Base-Backbone interact. energy: 0.330 local terms energy: -106.235950 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -29.208 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -311.592785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.592785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.883138 (E_RNA) where: Base-Base interactions energy: -211.947 where: short stacking energy: -88.976 Base-Backbone interact. energy: -0.004 local terms energy: -99.932814 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -384.712401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.712401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.900722 (E_RNA) where: Base-Base interactions energy: -254.936 where: short stacking energy: -124.300 Base-Backbone interact. energy: -0.054 local terms energy: -129.910293 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -386.005405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.005405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.019627 (E_RNA) where: Base-Base interactions energy: -258.568 where: short stacking energy: -117.068 Base-Backbone interact. energy: -0.093 local terms energy: -127.359084 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -36.285 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: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -386.002542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.002542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.066396 (E_RNA) where: Base-Base interactions energy: -262.905 where: short stacking energy: -113.152 Base-Backbone interact. energy: -0.093 local terms energy: -123.068014 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -34.346 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: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -368.140591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.140591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.176768 (E_RNA) where: Base-Base interactions energy: -252.541 where: short stacking energy: -115.651 Base-Backbone interact. energy: -0.548 local terms energy: -115.087560 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -32.195 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -361.028159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.028159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.872085 (E_RNA) where: Base-Base interactions energy: -245.160 where: short stacking energy: -110.518 Base-Backbone interact. energy: -0.124 local terms energy: -116.588343 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -343.238149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.238149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.293585 (E_RNA) where: Base-Base interactions energy: -234.064 where: short stacking energy: -100.438 Base-Backbone interact. energy: -0.104 local terms energy: -109.125848 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -28.535 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -350.876541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.876541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.140808 (E_RNA) where: Base-Base interactions energy: -235.238 where: short stacking energy: -101.436 Base-Backbone interact. energy: -0.297 local terms energy: -115.605515 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -333.696109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.696109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.971714 (E_RNA) where: Base-Base interactions energy: -227.398 where: short stacking energy: -101.471 Base-Backbone interact. energy: -0.084 local terms energy: -106.489407 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -27.221 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: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -305.212255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.212255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.890857 (E_RNA) where: Base-Base interactions energy: -208.942 where: short stacking energy: -85.035 Base-Backbone interact. energy: -0.130 local terms energy: -96.819584 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -28.269 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -323.868518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.868518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.160919 (E_RNA) where: Base-Base interactions energy: -221.443 where: short stacking energy: -91.407 Base-Backbone interact. energy: -0.281 local terms energy: -102.437805 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -390.526602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.526602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.581357 (E_RNA) where: Base-Base interactions energy: -261.167 where: short stacking energy: -120.807 Base-Backbone interact. energy: -0.997 local terms energy: -128.416704 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -40.381 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: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -385.561290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.561290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.725118 (E_RNA) where: Base-Base interactions energy: -253.303 where: short stacking energy: -110.580 Base-Backbone interact. energy: -0.500 local terms energy: -131.922285 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -38.506 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: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -384.201762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.201762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.146994 (E_RNA) where: Base-Base interactions energy: -262.085 where: short stacking energy: -116.968 Base-Backbone interact. energy: -0.702 local terms energy: -122.359680 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -35.428 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: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -370.261963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.261963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.346180 (E_RNA) where: Base-Base interactions energy: -250.246 where: short stacking energy: -108.767 Base-Backbone interact. energy: -0.254 local terms energy: -119.845890 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -378.745653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.745653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.772211 (E_RNA) where: Base-Base interactions energy: -260.707 where: short stacking energy: -116.803 Base-Backbone interact. energy: 1.494 local terms energy: -119.558591 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -37.725 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: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -353.566143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.566143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.851908 (E_RNA) where: Base-Base interactions energy: -236.503 where: short stacking energy: -108.339 Base-Backbone interact. energy: -0.941 local terms energy: -116.407981 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -32.743 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -350.636202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.636202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.699866 (E_RNA) where: Base-Base interactions energy: -236.173 where: short stacking energy: -109.204 Base-Backbone interact. energy: -0.434 local terms energy: -114.093007 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -336.531559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.531559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.858175 (E_RNA) where: Base-Base interactions energy: -218.919 where: short stacking energy: -91.793 Base-Backbone interact. energy: -0.195 local terms energy: -117.743846 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -33.707 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -304.769367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.769367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.601971 (E_RNA) where: Base-Base interactions energy: -204.993 where: short stacking energy: -92.969 Base-Backbone interact. energy: -1.100 local terms energy: -99.509403 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -25.961 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -327.093830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.093830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.578079 (E_RNA) where: Base-Base interactions energy: -219.651 where: short stacking energy: -95.370 Base-Backbone interact. energy: -0.020 local terms energy: -107.907381 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -28.832 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -392.630172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.630172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.709420 (E_RNA) where: Base-Base interactions energy: -267.317 where: short stacking energy: -114.506 Base-Backbone interact. energy: -0.575 local terms energy: -124.817617 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -35.563 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: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -388.464223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.464223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.720401 (E_RNA) where: Base-Base interactions energy: -265.753 where: short stacking energy: -124.591 Base-Backbone interact. energy: -0.105 local terms energy: -122.862134 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -36.063 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: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -383.897528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.897528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.987187 (E_RNA) where: Base-Base interactions energy: -254.895 where: short stacking energy: -116.093 Base-Backbone interact. energy: -0.287 local terms energy: -128.804887 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -367.548911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.548911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.261813 (E_RNA) where: Base-Base interactions energy: -250.697 where: short stacking energy: -112.675 Base-Backbone interact. energy: -0.059 local terms energy: -117.506461 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -35.565 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: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -370.334349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.334349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.452149 (E_RNA) where: Base-Base interactions energy: -260.108 where: short stacking energy: -117.249 Base-Backbone interact. energy: -0.024 local terms energy: -110.319983 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -36.595 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: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -358.286908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.286908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.438581 (E_RNA) where: Base-Base interactions energy: -239.531 where: short stacking energy: -108.214 Base-Backbone interact. energy: 0.417 local terms energy: -119.324427 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -33.085 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -367.933013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.933013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.250003 (E_RNA) where: Base-Base interactions energy: -246.156 where: short stacking energy: -111.168 Base-Backbone interact. energy: -0.094 local terms energy: -122.000083 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -344.718260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.718260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.009359 (E_RNA) where: Base-Base interactions energy: -227.726 where: short stacking energy: -101.481 Base-Backbone interact. energy: -0.005 local terms energy: -117.278932 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -30.950 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: 94 Temperature: 1.300000 Total energy: -341.914387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.914387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.152716 (E_RNA) where: Base-Base interactions energy: -234.481 where: short stacking energy: -99.913 Base-Backbone interact. energy: -0.101 local terms energy: -107.570374 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -29.329 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: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -305.425337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.425337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.142544 (E_RNA) where: Base-Base interactions energy: -208.464 where: short stacking energy: -82.943 Base-Backbone interact. energy: -1.371 local terms energy: -97.307535 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -26.649 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: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -395.922889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.922889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.997471 (E_RNA) where: Base-Base interactions energy: -268.570 where: short stacking energy: -124.932 Base-Backbone interact. energy: -0.000 local terms energy: -127.427230 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -36.075 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: 95 Temperature: 0.950000 Total energy: -392.274097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.274097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.391655 (E_RNA) where: Base-Base interactions energy: -265.481 where: short stacking energy: -115.996 Base-Backbone interact. energy: -0.001 local terms energy: -126.908915 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -386.130437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.130437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.262373 (E_RNA) where: Base-Base interactions energy: -257.890 where: short stacking energy: -113.352 Base-Backbone interact. energy: -0.439 local terms energy: -127.933463 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -34.993 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: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -362.005726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.005726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.092780 (E_RNA) where: Base-Base interactions energy: -250.055 where: short stacking energy: -112.699 Base-Backbone interact. energy: -0.155 local terms energy: -111.882943 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -32.456 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: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -361.857875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.857875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.913900 (E_RNA) where: Base-Base interactions energy: -248.021 where: short stacking energy: -111.714 Base-Backbone interact. energy: -0.533 local terms energy: -113.359940 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -29.805 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: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -361.712207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.712207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.028857 (E_RNA) where: Base-Base interactions energy: -230.205 where: short stacking energy: -110.213 Base-Backbone interact. energy: -0.078 local terms energy: -131.746331 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -35.880 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: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -355.265551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.265551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.757841 (E_RNA) where: Base-Base interactions energy: -247.847 where: short stacking energy: -117.454 Base-Backbone interact. energy: -0.787 local terms energy: -107.124213 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -339.687645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.687645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.086137 (E_RNA) where: Base-Base interactions energy: -226.287 where: short stacking energy: -95.687 Base-Backbone interact. energy: -0.096 local terms energy: -113.703715 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -33.857 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -348.777542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.777542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.097195 (E_RNA) where: Base-Base interactions energy: -234.085 where: short stacking energy: -106.557 Base-Backbone interact. energy: -0.059 local terms energy: -114.952384 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -32.621 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: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -280.965648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.965648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.309986 (E_RNA) where: Base-Base interactions energy: -201.556 where: short stacking energy: -83.671 Base-Backbone interact. energy: 0.125 local terms energy: -79.879231 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -23.435 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: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -394.960063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.960063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.093186 (E_RNA) where: Base-Base interactions energy: -271.630 where: short stacking energy: -119.990 Base-Backbone interact. energy: -0.153 local terms energy: -123.310398 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -38.559 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: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -391.023323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.023323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.203638 (E_RNA) where: Base-Base interactions energy: -267.240 where: short stacking energy: -119.011 Base-Backbone interact. energy: -0.742 local terms energy: -123.221675 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -375.967207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.967207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.983837 (E_RNA) where: Base-Base interactions energy: -253.898 where: short stacking energy: -112.524 Base-Backbone interact. energy: -0.628 local terms energy: -121.457849 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -371.898998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.898998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.368041 (E_RNA) where: Base-Base interactions energy: -259.985 where: short stacking energy: -111.619 Base-Backbone interact. energy: -0.062 local terms energy: -112.321136 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -34.610 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: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -362.063955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.063955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.171827 (E_RNA) where: Base-Base interactions energy: -242.588 where: short stacking energy: -107.446 Base-Backbone interact. energy: -0.202 local terms energy: -119.382605 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -362.862649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.862649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.418462 (E_RNA) where: Base-Base interactions energy: -242.293 where: short stacking energy: -106.641 Base-Backbone interact. energy: -0.002 local terms energy: -121.123904 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -353.943698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.943698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.416532 (E_RNA) where: Base-Base interactions energy: -237.977 where: short stacking energy: -105.490 Base-Backbone interact. energy: -1.731 local terms energy: -114.709137 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -31.407 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: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -334.703846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.703846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.412352 (E_RNA) where: Base-Base interactions energy: -228.117 where: short stacking energy: -102.192 Base-Backbone interact. energy: -0.580 local terms energy: -106.715497 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -26.966 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: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -341.133950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.133950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.310941 (E_RNA) where: Base-Base interactions energy: -238.011 where: short stacking energy: -107.299 Base-Backbone interact. energy: -0.038 local terms energy: -103.262081 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -290.460140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.460140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.998170 (E_RNA) where: Base-Base interactions energy: -204.503 where: short stacking energy: -80.824 Base-Backbone interact. energy: -0.107 local terms energy: -88.387968 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: -27.742 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -388.416173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.416173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.776008 (E_RNA) where: Base-Base interactions energy: -265.449 where: short stacking energy: -116.681 Base-Backbone interact. energy: -0.028 local terms energy: -123.299145 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -32.800 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -392.882573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.882573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.983269 (E_RNA) where: Base-Base interactions energy: -263.910 where: short stacking energy: -119.911 Base-Backbone interact. energy: -0.091 local terms energy: -128.982513 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -37.904 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: 97 Temperature: 1.000000 Total energy: -381.717634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.717634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.961404 (E_RNA) where: Base-Base interactions energy: -252.318 where: short stacking energy: -111.624 Base-Backbone interact. energy: -0.235 local terms energy: -129.407825 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -370.547664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.547664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.751873 (E_RNA) where: Base-Base interactions energy: -244.177 where: short stacking energy: -106.904 Base-Backbone interact. energy: 0.295 local terms energy: -126.869481 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -34.730 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: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -358.557173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.557173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.602807 (E_RNA) where: Base-Base interactions energy: -244.997 where: short stacking energy: -105.981 Base-Backbone interact. energy: 1.580 local terms energy: -115.186429 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -31.259 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: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -368.033757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.033757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.050455 (E_RNA) where: Base-Base interactions energy: -247.898 where: short stacking energy: -107.164 Base-Backbone interact. energy: -0.470 local terms energy: -119.682202 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -348.977653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.977653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.189081 (E_RNA) where: Base-Base interactions energy: -246.810 where: short stacking energy: -107.963 Base-Backbone interact. energy: -1.400 local terms energy: -100.979596 where: bonds (distance) C4'-P energy: -8.699 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -35.311 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: 97 Temperature: 1.250000 Total energy: -338.395785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.395785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.568527 (E_RNA) where: Base-Base interactions energy: -231.083 where: short stacking energy: -102.985 Base-Backbone interact. energy: -0.186 local terms energy: -107.299262 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -29.396 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: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -322.760195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.760195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.923953 (E_RNA) where: Base-Base interactions energy: -225.248 where: short stacking energy: -90.267 Base-Backbone interact. energy: 0.758 local terms energy: -98.433486 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -31.261 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: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -296.101868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.101868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.257397 (E_RNA) where: Base-Base interactions energy: -204.963 where: short stacking energy: -81.752 Base-Backbone interact. energy: -0.374 local terms energy: -90.920441 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -389.722169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.722169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.814701 (E_RNA) where: Base-Base interactions energy: -273.427 where: short stacking energy: -121.017 Base-Backbone interact. energy: -0.044 local terms energy: -116.343542 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -388.560716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.560716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.661382 (E_RNA) where: Base-Base interactions energy: -267.137 where: short stacking energy: -116.668 Base-Backbone interact. energy: -0.044 local terms energy: -121.479861 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -32.781 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: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -368.027182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.027182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.217441 (E_RNA) where: Base-Base interactions energy: -251.591 where: short stacking energy: -102.412 Base-Backbone interact. energy: -0.221 local terms energy: -116.405309 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -376.370818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.370818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.822738 (E_RNA) where: Base-Base interactions energy: -255.163 where: short stacking energy: -112.664 Base-Backbone interact. energy: -0.582 local terms energy: -121.077672 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -360.016972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.016972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.074729 (E_RNA) where: Base-Base interactions energy: -239.338 where: short stacking energy: -104.992 Base-Backbone interact. energy: -0.019 local terms energy: -120.718145 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -365.477674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.477674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.543899 (E_RNA) where: Base-Base interactions energy: -244.874 where: short stacking energy: -105.456 Base-Backbone interact. energy: -0.263 local terms energy: -120.407498 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -337.441146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.441146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.495266 (E_RNA) where: Base-Base interactions energy: -245.598 where: short stacking energy: -111.684 Base-Backbone interact. energy: -0.026 local terms energy: -91.871962 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -27.483 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -346.571214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.571214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.815379 (E_RNA) where: Base-Base interactions energy: -239.639 where: short stacking energy: -101.691 Base-Backbone interact. energy: -0.003 local terms energy: -107.174119 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -33.008 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: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -338.435461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.435461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.969822 (E_RNA) where: Base-Base interactions energy: -231.360 where: short stacking energy: -103.744 Base-Backbone interact. energy: -0.595 local terms energy: -107.015169 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -32.542 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -318.384566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.384566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.996751 (E_RNA) where: Base-Base interactions energy: -215.510 where: short stacking energy: -94.123 Base-Backbone interact. energy: -0.042 local terms energy: -103.443835 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -394.085387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.085387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.148500 (E_RNA) where: Base-Base interactions energy: -265.384 where: short stacking energy: -113.984 Base-Backbone interact. energy: -0.217 local terms energy: -128.547314 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -384.797552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.797552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.035181 (E_RNA) where: Base-Base interactions energy: -262.180 where: short stacking energy: -120.547 Base-Backbone interact. energy: -0.025 local terms energy: -122.830445 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -36.440 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: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -366.977344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.977344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.061006 (E_RNA) where: Base-Base interactions energy: -242.599 where: short stacking energy: -106.741 Base-Backbone interact. energy: -0.757 local terms energy: -123.704951 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -32.456 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: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -365.758906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.758906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.879444 (E_RNA) where: Base-Base interactions energy: -259.477 where: short stacking energy: -120.983 Base-Backbone interact. energy: -0.061 local terms energy: -106.340682 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -363.442909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.442909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.629808 (E_RNA) where: Base-Base interactions energy: -253.025 where: short stacking energy: -105.696 Base-Backbone interact. energy: -0.005 local terms energy: -110.600478 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -34.148 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: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -360.741549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.741549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.907719 (E_RNA) where: Base-Base interactions energy: -245.522 where: short stacking energy: -106.087 Base-Backbone interact. energy: 0.221 local terms energy: -115.606593 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -29.057 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: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -356.457288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.457288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.678453 (E_RNA) where: Base-Base interactions energy: -245.091 where: short stacking energy: -111.105 Base-Backbone interact. energy: 0.295 local terms energy: -111.882499 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -33.608 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -346.413020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.413020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.575403 (E_RNA) where: Base-Base interactions energy: -233.884 where: short stacking energy: -103.380 Base-Backbone interact. energy: -0.490 local terms energy: -112.201738 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -31.298 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -341.169596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.169596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.704245 (E_RNA) where: Base-Base interactions energy: -230.809 where: short stacking energy: -98.245 Base-Backbone interact. energy: -0.447 local terms energy: -110.448375 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -32.205 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -332.573876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.573876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.070350 (E_RNA) where: Base-Base interactions energy: -222.510 where: short stacking energy: -89.698 Base-Backbone interact. energy: 0.509 local terms energy: -111.068662 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -30.398 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -394.558219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.558219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.580805 (E_RNA) where: Base-Base interactions energy: -267.946 where: short stacking energy: -129.694 Base-Backbone interact. energy: -0.004 local terms energy: -126.630819 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -381.245024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.245024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.495721 (E_RNA) where: Base-Base interactions energy: -259.465 where: short stacking energy: -107.039 Base-Backbone interact. energy: -0.932 local terms energy: -121.098814 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -32.654 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -379.646984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.646984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.693747 (E_RNA) where: Base-Base interactions energy: -258.330 where: short stacking energy: -108.150 Base-Backbone interact. energy: -0.012 local terms energy: -121.351561 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -36.954 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: 100 Temperature: 1.050000 Total energy: -377.483170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.483170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.804924 (E_RNA) where: Base-Base interactions energy: -255.853 where: short stacking energy: -115.367 Base-Backbone interact. energy: -0.469 local terms energy: -121.482774 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -363.849041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.849041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.270862 (E_RNA) where: Base-Base interactions energy: -247.973 where: short stacking energy: -115.432 Base-Backbone interact. energy: -0.017 local terms energy: -116.281107 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -356.346820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.346820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.582424 (E_RNA) where: Base-Base interactions energy: -248.445 where: short stacking energy: -111.266 Base-Backbone interact. energy: -0.039 local terms energy: -108.098802 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -32.271 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: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -347.706423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.706423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.930195 (E_RNA) where: Base-Base interactions energy: -239.479 where: short stacking energy: -100.782 Base-Backbone interact. energy: -0.017 local terms energy: -108.434424 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -33.827 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: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -335.312031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.312031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.635062 (E_RNA) where: Base-Base interactions energy: -223.189 where: short stacking energy: -99.379 Base-Backbone interact. energy: -0.011 local terms energy: -112.435131 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -33.797 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: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -326.179962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.179962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.242684 (E_RNA) where: Base-Base interactions energy: -221.721 where: short stacking energy: -89.584 Base-Backbone interact. energy: 0.215 local terms energy: -104.736572 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -27.794 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -341.679327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.679327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.989336 (E_RNA) where: Base-Base interactions energy: -231.446 where: short stacking energy: -100.837 Base-Backbone interact. energy: -0.589 local terms energy: -109.953706 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -30.776 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -395.429827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.429827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.510348 (E_RNA) where: Base-Base interactions energy: -270.335 where: short stacking energy: -126.762 Base-Backbone interact. energy: -0.001 local terms energy: -125.174880 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -369.424547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.424547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.583841 (E_RNA) where: Base-Base interactions energy: -249.205 where: short stacking energy: -112.417 Base-Backbone interact. energy: -0.196 local terms energy: -120.182689 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -31.422 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -388.296145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.296145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.389388 (E_RNA) where: Base-Base interactions energy: -269.669 where: short stacking energy: -120.212 Base-Backbone interact. energy: -0.001 local terms energy: -118.719656 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -369.703295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.703295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.813052 (E_RNA) where: Base-Base interactions energy: -248.956 where: short stacking energy: -106.598 Base-Backbone interact. energy: -1.210 local terms energy: -119.647302 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -369.253962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.253962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.609301 (E_RNA) where: Base-Base interactions energy: -249.566 where: short stacking energy: -112.708 Base-Backbone interact. energy: -0.004 local terms energy: -120.038733 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -344.367134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.367134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.540859 (E_RNA) where: Base-Base interactions energy: -237.377 where: short stacking energy: -100.699 Base-Backbone interact. energy: -0.265 local terms energy: -106.898964 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -30.845 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: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -346.144270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.144270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.638974 (E_RNA) where: Base-Base interactions energy: -231.220 where: short stacking energy: -103.878 Base-Backbone interact. energy: -0.329 local terms energy: -115.089890 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -348.106915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.106915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.424262 (E_RNA) where: Base-Base interactions energy: -233.957 where: short stacking energy: -105.267 Base-Backbone interact. energy: -0.298 local terms energy: -114.169794 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -32.202 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: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -331.771493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.771493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.818313 (E_RNA) where: Base-Base interactions energy: -229.912 where: short stacking energy: -101.419 Base-Backbone interact. energy: -0.176 local terms energy: -101.730450 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -328.406490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.406490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.855609 (E_RNA) where: Base-Base interactions energy: -228.860 where: short stacking energy: -103.352 Base-Backbone interact. energy: -0.017 local terms energy: -99.978655 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -31.929 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: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -397.960913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.960913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.072472 (E_RNA) where: Base-Base interactions energy: -269.169 where: short stacking energy: -118.938 Base-Backbone interact. energy: -0.312 local terms energy: -128.592245 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -35.436 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: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -377.355891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.355891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.356712 (E_RNA) where: Base-Base interactions energy: -254.825 where: short stacking energy: -113.616 Base-Backbone interact. energy: 0.804 local terms energy: -123.335613 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -32.823 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: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -382.937072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.937072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.100888 (E_RNA) where: Base-Base interactions energy: -257.455 where: short stacking energy: -112.395 Base-Backbone interact. energy: -0.011 local terms energy: -125.634430 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -375.205172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.205172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.249715 (E_RNA) where: Base-Base interactions energy: -255.145 where: short stacking energy: -115.685 Base-Backbone interact. energy: -1.717 local terms energy: -118.387688 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -37.821 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: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -361.529730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.529730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.937100 (E_RNA) where: Base-Base interactions energy: -254.453 where: short stacking energy: -107.429 Base-Backbone interact. energy: -0.423 local terms energy: -107.061320 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -33.415 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: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -361.432814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.432814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.593656 (E_RNA) where: Base-Base interactions energy: -248.445 where: short stacking energy: -108.190 Base-Backbone interact. energy: -0.702 local terms energy: -112.447074 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -31.304 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: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -357.055862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.055862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.945939 (E_RNA) where: Base-Base interactions energy: -237.934 where: short stacking energy: -107.001 Base-Backbone interact. energy: -0.219 local terms energy: -119.793145 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -313.116168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.116168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.509443 (E_RNA) where: Base-Base interactions energy: -204.424 where: short stacking energy: -82.972 Base-Backbone interact. energy: -0.098 local terms energy: -108.987349 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -25.943 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: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -329.024941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.024941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.300370 (E_RNA) where: Base-Base interactions energy: -225.681 where: short stacking energy: -103.064 Base-Backbone interact. energy: -0.120 local terms energy: -103.499117 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -30.906 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -340.176293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.176293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.418388 (E_RNA) where: Base-Base interactions energy: -227.889 where: short stacking energy: -97.509 Base-Backbone interact. energy: -0.020 local terms energy: -112.509858 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -32.464 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -396.788301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.788301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.962387 (E_RNA) where: Base-Base interactions energy: -272.964 where: short stacking energy: -121.943 Base-Backbone interact. energy: -0.479 local terms energy: -123.518963 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -38.629 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: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -385.165637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.165637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.281012 (E_RNA) where: Base-Base interactions energy: -257.000 where: short stacking energy: -111.132 Base-Backbone interact. energy: -0.061 local terms energy: -128.219738 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -382.717153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.717153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.849979 (E_RNA) where: Base-Base interactions energy: -265.245 where: short stacking energy: -112.016 Base-Backbone interact. energy: -1.505 local terms energy: -116.100041 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -32.368 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: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -365.423268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.423268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.470975 (E_RNA) where: Base-Base interactions energy: -250.605 where: short stacking energy: -110.562 Base-Backbone interact. energy: -0.067 local terms energy: -114.799485 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -33.325 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: 103 Temperature: 1.100000 Total energy: -367.523190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.523190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.754575 (E_RNA) where: Base-Base interactions energy: -253.805 where: short stacking energy: -116.529 Base-Backbone interact. energy: -0.490 local terms energy: -113.459808 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -358.859440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.859440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.012116 (E_RNA) where: Base-Base interactions energy: -248.221 where: short stacking energy: -104.114 Base-Backbone interact. energy: -0.042 local terms energy: -110.749610 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -348.650849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.650849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.873540 (E_RNA) where: Base-Base interactions energy: -235.975 where: short stacking energy: -98.717 Base-Backbone interact. energy: -0.000 local terms energy: -112.897608 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -33.830 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -348.378688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.378688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.489228 (E_RNA) where: Base-Base interactions energy: -242.901 where: short stacking energy: -111.604 Base-Backbone interact. energy: -0.635 local terms energy: -104.952895 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -33.672 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -317.325481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.325481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.565760 (E_RNA) where: Base-Base interactions energy: -221.375 where: short stacking energy: -100.833 Base-Backbone interact. energy: -0.201 local terms energy: -95.989906 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -7.135 tors. eta vs tors. theta energy: -31.039 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -330.937911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.937911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.365943 (E_RNA) where: Base-Base interactions energy: -238.926 where: short stacking energy: -98.380 Base-Backbone interact. energy: -0.033 local terms energy: -92.407559 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -31.818 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -404.443277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.443277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.794905 (E_RNA) where: Base-Base interactions energy: -271.605 where: short stacking energy: -117.938 Base-Backbone interact. energy: -0.022 local terms energy: -133.167618 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -386.432203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.432203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.642037 (E_RNA) where: Base-Base interactions energy: -262.658 where: short stacking energy: -113.651 Base-Backbone interact. energy: -0.284 local terms energy: -123.699592 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -386.865430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.865430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.248846 (E_RNA) where: Base-Base interactions energy: -266.569 where: short stacking energy: -115.753 Base-Backbone interact. energy: 0.450 local terms energy: -121.130380 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -363.512300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.512300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.091724 (E_RNA) where: Base-Base interactions energy: -246.804 where: short stacking energy: -107.446 Base-Backbone interact. energy: -0.133 local terms energy: -117.155117 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -362.379656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.379656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.601287 (E_RNA) where: Base-Base interactions energy: -247.574 where: short stacking energy: -110.640 Base-Backbone interact. energy: -0.345 local terms energy: -114.682548 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -33.306 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -360.625675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.625675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.679940 (E_RNA) where: Base-Base interactions energy: -251.891 where: short stacking energy: -119.406 Base-Backbone interact. energy: -0.616 local terms energy: -108.172762 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -346.671583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.671583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.790034 (E_RNA) where: Base-Base interactions energy: -244.230 where: short stacking energy: -107.556 Base-Backbone interact. energy: -0.003 local terms energy: -102.556384 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -33.494 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -346.559375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.559375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.813087 (E_RNA) where: Base-Base interactions energy: -238.083 where: short stacking energy: -101.495 Base-Backbone interact. energy: -0.088 local terms energy: -108.642959 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -32.195 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -332.643268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.643268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.151020 (E_RNA) where: Base-Base interactions energy: -229.674 where: short stacking energy: -94.024 Base-Backbone interact. energy: -0.645 local terms energy: -102.832718 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -29.509 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -323.823697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.823697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.593768 (E_RNA) where: Base-Base interactions energy: -223.668 where: short stacking energy: -83.722 Base-Backbone interact. energy: -0.198 local terms energy: -100.727387 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -28.304 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: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -398.775377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.775377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.984628 (E_RNA) where: Base-Base interactions energy: -268.994 where: short stacking energy: -125.412 Base-Backbone interact. energy: -0.146 local terms energy: -129.843968 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -34.628 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -379.368952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.368952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.434716 (E_RNA) where: Base-Base interactions energy: -254.885 where: short stacking energy: -112.432 Base-Backbone interact. energy: -0.185 local terms energy: -124.364124 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -370.805540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.805540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.010738 (E_RNA) where: Base-Base interactions energy: -255.152 where: short stacking energy: -107.831 Base-Backbone interact. energy: -1.610 local terms energy: -114.249453 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -378.681273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.681273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.776682 (E_RNA) where: Base-Base interactions energy: -261.085 where: short stacking energy: -110.476 Base-Backbone interact. energy: -0.495 local terms energy: -117.196070 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -367.884380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.884380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.253390 (E_RNA) where: Base-Base interactions energy: -250.710 where: short stacking energy: -106.957 Base-Backbone interact. energy: -0.237 local terms energy: -117.306129 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -361.766021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.766021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.886135 (E_RNA) where: Base-Base interactions energy: -243.567 where: short stacking energy: -104.481 Base-Backbone interact. energy: -0.241 local terms energy: -118.078508 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -32.786 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: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -359.160603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.160603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.225817 (E_RNA) where: Base-Base interactions energy: -244.755 where: short stacking energy: -109.501 Base-Backbone interact. energy: -0.005 local terms energy: -114.465831 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -34.901 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: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -338.030207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.030207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.230098 (E_RNA) where: Base-Base interactions energy: -222.963 where: short stacking energy: -94.843 Base-Backbone interact. energy: -0.188 local terms energy: -115.079136 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -31.208 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: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -336.307593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.307593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.709573 (E_RNA) where: Base-Base interactions energy: -226.656 where: short stacking energy: -101.842 Base-Backbone interact. energy: -0.008 local terms energy: -110.044626 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -27.837 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: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -333.108687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.108687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.379336 (E_RNA) where: Base-Base interactions energy: -230.806 where: short stacking energy: -99.523 Base-Backbone interact. energy: -0.018 local terms energy: -102.556040 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -22.733 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: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -394.224305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.224305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.383362 (E_RNA) where: Base-Base interactions energy: -276.117 where: short stacking energy: -127.777 Base-Backbone interact. energy: -0.104 local terms energy: -118.161857 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -390.487850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.487850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.587468 (E_RNA) where: Base-Base interactions energy: -263.740 where: short stacking energy: -119.544 Base-Backbone interact. energy: 0.205 local terms energy: -127.051885 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -372.024621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.024621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.225785 (E_RNA) where: Base-Base interactions energy: -255.188 where: short stacking energy: -118.073 Base-Backbone interact. energy: -0.028 local terms energy: -117.010223 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -35.264 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: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -369.898869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.898869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.026254 (E_RNA) where: Base-Base interactions energy: -252.785 where: short stacking energy: -109.742 Base-Backbone interact. energy: -0.872 local terms energy: -116.369079 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -34.501 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: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -355.868526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.868526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.126962 (E_RNA) where: Base-Base interactions energy: -245.432 where: short stacking energy: -101.747 Base-Backbone interact. energy: -0.083 local terms energy: -110.612000 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -359.859629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.859629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.043314 (E_RNA) where: Base-Base interactions energy: -246.135 where: short stacking energy: -111.128 Base-Backbone interact. energy: -0.043 local terms energy: -113.865517 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -337.289221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.289221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.711040 (E_RNA) where: Base-Base interactions energy: -220.641 where: short stacking energy: -94.249 Base-Backbone interact. energy: -0.131 local terms energy: -116.939091 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -332.031304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.031304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.332912 (E_RNA) where: Base-Base interactions energy: -225.726 where: short stacking energy: -96.506 Base-Backbone interact. energy: -0.167 local terms energy: -106.440320 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -340.555085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.555085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.648452 (E_RNA) where: Base-Base interactions energy: -242.067 where: short stacking energy: -99.966 Base-Backbone interact. energy: -0.039 local terms energy: -98.541984 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -28.825 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -328.470372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.470372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.762718 (E_RNA) where: Base-Base interactions energy: -224.922 where: short stacking energy: -99.206 Base-Backbone interact. energy: 0.377 local terms energy: -104.217402 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -390.612931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.612931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.867932 (E_RNA) where: Base-Base interactions energy: -261.665 where: short stacking energy: -121.504 Base-Backbone interact. energy: -0.050 local terms energy: -129.152924 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -386.905770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.905770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.074308 (E_RNA) where: Base-Base interactions energy: -267.134 where: short stacking energy: -122.919 Base-Backbone interact. energy: -0.764 local terms energy: -119.175948 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -379.288406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.288406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.371702 (E_RNA) where: Base-Base interactions energy: -258.307 where: short stacking energy: -114.540 Base-Backbone interact. energy: -0.003 local terms energy: -121.061665 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -33.924 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -378.204006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.204006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.292945 (E_RNA) where: Base-Base interactions energy: -256.908 where: short stacking energy: -115.776 Base-Backbone interact. energy: -0.348 local terms energy: -121.036452 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -36.755 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: 107 Temperature: 1.100000 Total energy: -368.127520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.127520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.411247 (E_RNA) where: Base-Base interactions energy: -248.716 where: short stacking energy: -109.241 Base-Backbone interact. energy: -1.129 local terms energy: -118.565780 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -342.129209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.129209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.184405 (E_RNA) where: Base-Base interactions energy: -229.530 where: short stacking energy: -102.452 Base-Backbone interact. energy: -0.273 local terms energy: -112.382063 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -30.711 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -353.862674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.862674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.939096 (E_RNA) where: Base-Base interactions energy: -240.543 where: short stacking energy: -104.259 Base-Backbone interact. energy: -0.004 local terms energy: -113.391886 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -33.580 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: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -334.539888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.539888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.956516 (E_RNA) where: Base-Base interactions energy: -223.773 where: short stacking energy: -92.830 Base-Backbone interact. energy: -0.410 local terms energy: -110.773505 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -29.558 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: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -340.078157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.078157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.302905 (E_RNA) where: Base-Base interactions energy: -237.294 where: short stacking energy: -103.947 Base-Backbone interact. energy: -0.128 local terms energy: -102.880820 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -328.807376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.807376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.928052 (E_RNA) where: Base-Base interactions energy: -232.547 where: short stacking energy: -100.237 Base-Backbone interact. energy: -0.083 local terms energy: -96.298576 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -12.861 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -32.588 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: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -396.807997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.807997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.949847 (E_RNA) where: Base-Base interactions energy: -261.895 where: short stacking energy: -120.188 Base-Backbone interact. energy: -0.003 local terms energy: -135.051827 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -37.358 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: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -377.967101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.967101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.014921 (E_RNA) where: Base-Base interactions energy: -251.739 where: short stacking energy: -112.944 Base-Backbone interact. energy: -1.204 local terms energy: -125.071637 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -36.254 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: 108 Temperature: 1.000000 Total energy: -376.707611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.707611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.097288 (E_RNA) where: Base-Base interactions energy: -251.693 where: short stacking energy: -113.677 Base-Backbone interact. energy: -0.444 local terms energy: -124.959675 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -367.343021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.343021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.474629 (E_RNA) where: Base-Base interactions energy: -250.179 where: short stacking energy: -111.802 Base-Backbone interact. energy: -0.006 local terms energy: -117.289335 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -33.370 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: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -363.944455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.944455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.587586 (E_RNA) where: Base-Base interactions energy: -247.738 where: short stacking energy: -108.803 Base-Backbone interact. energy: -0.748 local terms energy: -116.102482 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -37.154 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: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -338.365855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.365855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.699043 (E_RNA) where: Base-Base interactions energy: -232.681 where: short stacking energy: -100.942 Base-Backbone interact. energy: 0.708 local terms energy: -106.726639 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -14.562 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -33.349 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: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -345.858998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.858998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.189030 (E_RNA) where: Base-Base interactions energy: -234.339 where: short stacking energy: -97.359 Base-Backbone interact. energy: -0.296 local terms energy: -111.553443 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -33.047 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -344.741212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.741212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.970624 (E_RNA) where: Base-Base interactions energy: -230.296 where: short stacking energy: -100.635 Base-Backbone interact. energy: -0.426 local terms energy: -114.248735 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -30.908 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -340.885937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.885937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.411006 (E_RNA) where: Base-Base interactions energy: -237.840 where: short stacking energy: -110.305 Base-Backbone interact. energy: -0.328 local terms energy: -103.242090 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -31.976 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -321.906955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.906955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.221559 (E_RNA) where: Base-Base interactions energy: -225.209 where: short stacking energy: -96.220 Base-Backbone interact. energy: -0.733 local terms energy: -96.279378 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -31.055 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -397.410820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.410820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.680454 (E_RNA) where: Base-Base interactions energy: -262.761 where: short stacking energy: -122.693 Base-Backbone interact. energy: -0.262 local terms energy: -134.657329 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -37.239 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: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -384.535910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.535910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.638232 (E_RNA) where: Base-Base interactions energy: -255.184 where: short stacking energy: -115.090 Base-Backbone interact. energy: -0.137 local terms energy: -129.317377 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -385.561816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.561816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.631737 (E_RNA) where: Base-Base interactions energy: -264.884 where: short stacking energy: -118.459 Base-Backbone interact. energy: -0.456 local terms energy: -120.291505 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -371.068854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.068854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.537016 (E_RNA) where: Base-Base interactions energy: -247.982 where: short stacking energy: -108.787 Base-Backbone interact. energy: -0.157 local terms energy: -123.398146 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -352.755398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.755398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.988077 (E_RNA) where: Base-Base interactions energy: -238.012 where: short stacking energy: -100.197 Base-Backbone interact. energy: -0.184 local terms energy: -114.792054 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -29.472 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: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -349.006429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.006429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.144936 (E_RNA) where: Base-Base interactions energy: -238.053 where: short stacking energy: -96.615 Base-Backbone interact. energy: -0.326 local terms energy: -110.765376 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -26.483 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -356.987897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.987897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.185948 (E_RNA) where: Base-Base interactions energy: -245.831 where: short stacking energy: -100.256 Base-Backbone interact. energy: -0.158 local terms energy: -112.196594 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -352.288226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.288226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.584263 (E_RNA) where: Base-Base interactions energy: -240.448 where: short stacking energy: -109.333 Base-Backbone interact. energy: 1.134 local terms energy: -113.269780 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -34.811 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: 109 Temperature: 1.300000 Total energy: -330.716881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.716881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.767480 (E_RNA) where: Base-Base interactions energy: -230.632 where: short stacking energy: -96.357 Base-Backbone interact. energy: -0.023 local terms energy: -100.112337 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -343.996426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.996426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.288053 (E_RNA) where: Base-Base interactions energy: -231.640 where: short stacking energy: -99.284 Base-Backbone interact. energy: -0.245 local terms energy: -112.402953 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -30.952 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: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -391.586835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.586835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.636277 (E_RNA) where: Base-Base interactions energy: -265.235 where: short stacking energy: -114.865 Base-Backbone interact. energy: -0.044 local terms energy: -126.357902 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -385.700539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.700539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.762193 (E_RNA) where: Base-Base interactions energy: -258.742 where: short stacking energy: -114.600 Base-Backbone interact. energy: -0.160 local terms energy: -126.860558 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -38.450 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: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -380.361190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.361190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.511729 (E_RNA) where: Base-Base interactions energy: -267.810 where: short stacking energy: -117.701 Base-Backbone interact. energy: -0.004 local terms energy: -112.698279 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -372.531094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.531094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.926346 (E_RNA) where: Base-Base interactions energy: -254.669 where: short stacking energy: -111.044 Base-Backbone interact. energy: -0.541 local terms energy: -117.716433 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -34.705 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -357.218746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.218746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.456000 (E_RNA) where: Base-Base interactions energy: -240.702 where: short stacking energy: -110.509 Base-Backbone interact. energy: -0.116 local terms energy: -116.638513 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -32.407 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -348.706840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.706840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.260568 (E_RNA) where: Base-Base interactions energy: -236.489 where: short stacking energy: -101.490 Base-Backbone interact. energy: 0.587 local terms energy: -113.359022 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -28.915 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: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -349.330006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.330006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.494657 (E_RNA) where: Base-Base interactions energy: -233.150 where: short stacking energy: -101.638 Base-Backbone interact. energy: -0.270 local terms energy: -116.075125 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -341.104754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.104754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.294599 (E_RNA) where: Base-Base interactions energy: -234.358 where: short stacking energy: -102.739 Base-Backbone interact. energy: -0.632 local terms energy: -106.304882 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -328.385941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.385941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.671218 (E_RNA) where: Base-Base interactions energy: -230.945 where: short stacking energy: -101.498 Base-Backbone interact. energy: 5.819 local terms energy: -103.545707 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -318.634116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.634116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.876648 (E_RNA) where: Base-Base interactions energy: -219.311 where: short stacking energy: -85.672 Base-Backbone interact. energy: -0.047 local terms energy: -99.518975 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -26.688 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: 111 Temperature: 0.900000 Total energy: -395.802491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.802491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.988526 (E_RNA) where: Base-Base interactions energy: -267.151 where: short stacking energy: -127.108 Base-Backbone interact. energy: -0.421 local terms energy: -128.416633 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -35.958 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: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -384.912495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.912495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.050751 (E_RNA) where: Base-Base interactions energy: -263.966 where: short stacking energy: -120.319 Base-Backbone interact. energy: -0.298 local terms energy: -120.786736 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -34.885 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: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -376.247660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.247660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.492702 (E_RNA) where: Base-Base interactions energy: -256.699 where: short stacking energy: -113.725 Base-Backbone interact. energy: -0.757 local terms energy: -119.036010 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -34.054 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: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -367.152627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.152627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.425247 (E_RNA) where: Base-Base interactions energy: -246.089 where: short stacking energy: -106.573 Base-Backbone interact. energy: -0.593 local terms energy: -120.743196 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -35.874 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: 111 Temperature: 1.100000 Total energy: -364.966081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.966081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.111529 (E_RNA) where: Base-Base interactions energy: -254.408 where: short stacking energy: -109.921 Base-Backbone interact. energy: -0.126 local terms energy: -110.577399 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -349.612863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.612863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.964216 (E_RNA) where: Base-Base interactions energy: -247.569 where: short stacking energy: -113.153 Base-Backbone interact. energy: -0.087 local terms energy: -102.308333 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -35.146 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: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -346.486892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.486892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.570099 (E_RNA) where: Base-Base interactions energy: -227.313 where: short stacking energy: -101.223 Base-Backbone interact. energy: -0.060 local terms energy: -119.197981 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -328.239300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.239300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.442830 (E_RNA) where: Base-Base interactions energy: -218.552 where: short stacking energy: -103.492 Base-Backbone interact. energy: -0.070 local terms energy: -109.821223 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -34.098 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: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -344.165773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.165773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.366030 (E_RNA) where: Base-Base interactions energy: -241.434 where: short stacking energy: -105.121 Base-Backbone interact. energy: -0.021 local terms energy: -102.911427 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -29.192 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: 111 Temperature: 1.350000 Total energy: -321.771800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.771800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.047250 (E_RNA) where: Base-Base interactions energy: -224.740 where: short stacking energy: -97.776 Base-Backbone interact. energy: -0.162 local terms energy: -97.144964 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -26.589 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: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -402.120140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.120140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.511458 (E_RNA) where: Base-Base interactions energy: -283.309 where: short stacking energy: -120.781 Base-Backbone interact. energy: -0.245 local terms energy: -118.957415 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -33.722 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: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -383.124881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.124881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.354400 (E_RNA) where: Base-Base interactions energy: -266.483 where: short stacking energy: -113.761 Base-Backbone interact. energy: -0.765 local terms energy: -116.106948 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -36.844 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: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -378.759160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.759160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.923523 (E_RNA) where: Base-Base interactions energy: -257.489 where: short stacking energy: -110.775 Base-Backbone interact. energy: -0.280 local terms energy: -121.154121 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -34.089 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -382.276907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.276907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.537340 (E_RNA) where: Base-Base interactions energy: -269.511 where: short stacking energy: -116.629 Base-Backbone interact. energy: -0.016 local terms energy: -113.010165 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -370.955266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.955266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.040940 (E_RNA) where: Base-Base interactions energy: -258.142 where: short stacking energy: -101.411 Base-Backbone interact. energy: 2.138 local terms energy: -115.036997 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -29.872 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -353.886991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.886991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.964548 (E_RNA) where: Base-Base interactions energy: -247.469 where: short stacking energy: -104.737 Base-Backbone interact. energy: -0.161 local terms energy: -106.334659 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -338.648764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.648764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.763408 (E_RNA) where: Base-Base interactions energy: -226.665 where: short stacking energy: -99.699 Base-Backbone interact. energy: 0.790 local terms energy: -112.888346 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -349.402373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.402373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.765230 (E_RNA) where: Base-Base interactions energy: -232.848 where: short stacking energy: -105.993 Base-Backbone interact. energy: -0.875 local terms energy: -116.042948 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -31.497 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: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -337.851916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.851916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.112482 (E_RNA) where: Base-Base interactions energy: -225.675 where: short stacking energy: -90.056 Base-Backbone interact. energy: -0.180 local terms energy: -112.257562 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -28.477 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: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -322.803380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.803380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.379077 (E_RNA) where: Base-Base interactions energy: -215.604 where: short stacking energy: -90.816 Base-Backbone interact. energy: -0.583 local terms energy: -107.191967 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -393.609849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.609849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.714892 (E_RNA) where: Base-Base interactions energy: -274.029 where: short stacking energy: -129.243 Base-Backbone interact. energy: -0.043 local terms energy: -119.642245 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -388.658218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.658218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.836440 (E_RNA) where: Base-Base interactions energy: -262.530 where: short stacking energy: -123.262 Base-Backbone interact. energy: -0.419 local terms energy: -125.887279 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -36.081 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: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -370.471230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.471230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.712646 (E_RNA) where: Base-Base interactions energy: -253.394 where: short stacking energy: -112.498 Base-Backbone interact. energy: -0.063 local terms energy: -117.255713 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -34.961 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: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -375.558966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.558966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.674902 (E_RNA) where: Base-Base interactions energy: -259.476 where: short stacking energy: -112.172 Base-Backbone interact. energy: 0.327 local terms energy: -116.525459 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -32.569 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: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -370.900549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.900549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.987848 (E_RNA) where: Base-Base interactions energy: -253.147 where: short stacking energy: -115.997 Base-Backbone interact. energy: -0.753 local terms energy: -117.087482 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -34.194 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: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -362.571966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.571966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.690420 (E_RNA) where: Base-Base interactions energy: -244.619 where: short stacking energy: -110.300 Base-Backbone interact. energy: -2.639 local terms energy: -115.432580 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -350.643983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.643983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.023238 (E_RNA) where: Base-Base interactions energy: -233.365 where: short stacking energy: -106.219 Base-Backbone interact. energy: -0.325 local terms energy: -117.333873 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -34.685 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: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -350.824495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.824495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.559226 (E_RNA) where: Base-Base interactions energy: -243.327 where: short stacking energy: -111.903 Base-Backbone interact. energy: -1.127 local terms energy: -107.105410 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -338.593262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.593262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.823999 (E_RNA) where: Base-Base interactions energy: -239.307 where: short stacking energy: -100.421 Base-Backbone interact. energy: -0.024 local terms energy: -99.493331 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -30.368 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: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -328.312496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.312496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.434429 (E_RNA) where: Base-Base interactions energy: -229.085 where: short stacking energy: -100.559 Base-Backbone interact. energy: -0.412 local terms energy: -98.937930 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -11.193 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -395.428103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.428103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.742136 (E_RNA) where: Base-Base interactions energy: -267.735 where: short stacking energy: -118.551 Base-Backbone interact. energy: -0.352 local terms energy: -127.655336 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -384.132381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.132381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.396765 (E_RNA) where: Base-Base interactions energy: -265.347 where: short stacking energy: -117.272 Base-Backbone interact. energy: 1.863 local terms energy: -120.912832 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -374.634196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.634196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.751901 (E_RNA) where: Base-Base interactions energy: -265.360 where: short stacking energy: -126.218 Base-Backbone interact. energy: 1.645 local terms energy: -111.036458 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -35.165 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: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -369.006186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.006186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.191533 (E_RNA) where: Base-Base interactions energy: -252.752 where: short stacking energy: -107.969 Base-Backbone interact. energy: -0.063 local terms energy: -116.376837 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -370.401335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.401335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.450011 (E_RNA) where: Base-Base interactions energy: -254.511 where: short stacking energy: -111.782 Base-Backbone interact. energy: -0.287 local terms energy: -115.652131 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -30.721 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: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -363.930954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.930954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.358056 (E_RNA) where: Base-Base interactions energy: -242.018 where: short stacking energy: -102.187 Base-Backbone interact. energy: -0.924 local terms energy: -121.416650 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -33.607 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -351.218467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.218467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.621317 (E_RNA) where: Base-Base interactions energy: -240.884 where: short stacking energy: -106.490 Base-Backbone interact. energy: -0.594 local terms energy: -110.143568 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -35.536 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: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -332.820036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.820036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.973997 (E_RNA) where: Base-Base interactions energy: -231.596 where: short stacking energy: -95.767 Base-Backbone interact. energy: -0.149 local terms energy: -101.229214 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -320.020198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.020198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.343493 (E_RNA) where: Base-Base interactions energy: -213.241 where: short stacking energy: -95.689 Base-Backbone interact. energy: -0.007 local terms energy: -107.095759 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -32.268 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -315.139450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.139450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.852499 (E_RNA) where: Base-Base interactions energy: -205.018 where: short stacking energy: -93.633 Base-Backbone interact. energy: -0.648 local terms energy: -110.185808 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -26.445 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: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -397.788186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.788186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.868930 (E_RNA) where: Base-Base interactions energy: -259.546 where: short stacking energy: -114.583 Base-Backbone interact. energy: -0.048 local terms energy: -138.274564 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -37.583 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: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -393.294058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.294058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.370331 (E_RNA) where: Base-Base interactions energy: -269.808 where: short stacking energy: -124.404 Base-Backbone interact. energy: 0.945 local terms energy: -124.507353 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -379.470134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.470134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.791767 (E_RNA) where: Base-Base interactions energy: -263.819 where: short stacking energy: -111.429 Base-Backbone interact. energy: -0.002 local terms energy: -115.970502 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -34.732 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: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -380.651158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.651158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.655394 (E_RNA) where: Base-Base interactions energy: -265.166 where: short stacking energy: -117.654 Base-Backbone interact. energy: -0.440 local terms energy: -115.049518 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -32.549 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -365.712407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.712407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.121203 (E_RNA) where: Base-Base interactions energy: -241.969 where: short stacking energy: -110.655 Base-Backbone interact. energy: -0.001 local terms energy: -124.152091 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -351.816080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.816080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.878321 (E_RNA) where: Base-Base interactions energy: -236.332 where: short stacking energy: -104.589 Base-Backbone interact. energy: -0.371 local terms energy: -115.174977 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -36.613 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: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -354.357056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.357056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.415940 (E_RNA) where: Base-Base interactions energy: -243.103 where: short stacking energy: -110.669 Base-Backbone interact. energy: -0.069 local terms energy: -111.243961 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -31.229 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -329.953742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.953742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.024201 (E_RNA) where: Base-Base interactions energy: -227.330 where: short stacking energy: -89.372 Base-Backbone interact. energy: -0.085 local terms energy: -102.609071 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -25.634 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: 115 Temperature: 1.300000 Total energy: -339.642444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.642444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.887927 (E_RNA) where: Base-Base interactions energy: -233.149 where: short stacking energy: -102.687 Base-Backbone interact. energy: -0.019 local terms energy: -106.719202 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -30.958 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -323.497471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.497471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.231448 (E_RNA) where: Base-Base interactions energy: -219.975 where: short stacking energy: -101.390 Base-Backbone interact. energy: -0.005 local terms energy: -104.252124 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -396.808211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.808211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.911950 (E_RNA) where: Base-Base interactions energy: -265.729 where: short stacking energy: -122.690 Base-Backbone interact. energy: -0.422 local terms energy: -130.760749 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -37.594 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: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -377.998157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.998157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.248151 (E_RNA) where: Base-Base interactions energy: -250.160 where: short stacking energy: -109.835 Base-Backbone interact. energy: -0.130 local terms energy: -127.958369 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -371.434125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.434125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.612222 (E_RNA) where: Base-Base interactions energy: -240.322 where: short stacking energy: -113.161 Base-Backbone interact. energy: -0.163 local terms energy: -131.127055 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -34.089 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: 116 Temperature: 1.050000 Total energy: -370.885650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.885650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.398880 (E_RNA) where: Base-Base interactions energy: -257.493 where: short stacking energy: -108.475 Base-Backbone interact. energy: -0.002 local terms energy: -113.904621 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -37.044 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: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -366.085472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.085472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.305185 (E_RNA) where: Base-Base interactions energy: -246.920 where: short stacking energy: -109.629 Base-Backbone interact. energy: -0.114 local terms energy: -119.270392 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -31.662 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: 116 Temperature: 1.150000 Total energy: -361.458371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.458371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.905370 (E_RNA) where: Base-Base interactions energy: -246.378 where: short stacking energy: -109.556 Base-Backbone interact. energy: 1.385 local terms energy: -116.912672 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -35.592 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: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -331.541967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.541967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.757138 (E_RNA) where: Base-Base interactions energy: -233.337 where: short stacking energy: -85.157 Base-Backbone interact. energy: -0.404 local terms energy: -98.016992 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -19.674 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -328.882310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.882310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.577490 (E_RNA) where: Base-Base interactions energy: -233.963 where: short stacking energy: -99.166 Base-Backbone interact. energy: -0.428 local terms energy: -95.185766 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -30.209 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: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -332.264903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.264903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.440088 (E_RNA) where: Base-Base interactions energy: -234.033 where: short stacking energy: -96.921 Base-Backbone interact. energy: -0.008 local terms energy: -98.398682 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -305.577198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.577198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.966050 (E_RNA) where: Base-Base interactions energy: -206.815 where: short stacking energy: -89.362 Base-Backbone interact. energy: -0.118 local terms energy: -99.032849 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -26.957 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: 117 Temperature: 0.900000 Total energy: -388.209837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.209837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.248310 (E_RNA) where: Base-Base interactions energy: -259.965 where: short stacking energy: -123.122 Base-Backbone interact. energy: -0.002 local terms energy: -128.280810 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -38.558 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: 117 Temperature: 0.950000 Total energy: -379.589044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.589044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.236600 (E_RNA) where: Base-Base interactions energy: -253.317 where: short stacking energy: -115.718 Base-Backbone interact. energy: -0.002 local terms energy: -126.917444 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -32.916 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -370.391572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.391572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.648181 (E_RNA) where: Base-Base interactions energy: -260.407 where: short stacking energy: -122.870 Base-Backbone interact. energy: -0.402 local terms energy: -109.839593 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -33.226 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: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -366.708294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.708294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.122536 (E_RNA) where: Base-Base interactions energy: -251.863 where: short stacking energy: -115.863 Base-Backbone interact. energy: -0.041 local terms energy: -115.218448 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -374.250724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.250724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.499334 (E_RNA) where: Base-Base interactions energy: -253.992 where: short stacking energy: -116.744 Base-Backbone interact. energy: -0.006 local terms energy: -120.500717 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -358.667718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.667718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.839623 (E_RNA) where: Base-Base interactions energy: -244.379 where: short stacking energy: -110.231 Base-Backbone interact. energy: -0.019 local terms energy: -114.440925 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -37.132 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: 117 Temperature: 1.200000 Total energy: -344.194217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.194217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.608371 (E_RNA) where: Base-Base interactions energy: -227.031 where: short stacking energy: -94.145 Base-Backbone interact. energy: -0.072 local terms energy: -117.504764 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -356.763908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.763908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.845473 (E_RNA) where: Base-Base interactions energy: -239.842 where: short stacking energy: -102.947 Base-Backbone interact. energy: -0.800 local terms energy: -116.203439 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -32.636 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -319.172402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.172402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.553645 (E_RNA) where: Base-Base interactions energy: -224.423 where: short stacking energy: -95.955 Base-Backbone interact. energy: -0.266 local terms energy: -94.864995 where: bonds (distance) C4'-P energy: -10.109 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -28.587 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: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -329.446305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.446305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.570267 (E_RNA) where: Base-Base interactions energy: -233.940 where: short stacking energy: -97.743 Base-Backbone interact. energy: -0.035 local terms energy: -95.595663 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -30.454 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: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -392.619127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.619127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.821092 (E_RNA) where: Base-Base interactions energy: -270.392 where: short stacking energy: -117.563 Base-Backbone interact. energy: -0.002 local terms energy: -122.427482 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -34.439 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: 118 Temperature: 0.950000 Total energy: -381.513584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.513584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.805481 (E_RNA) where: Base-Base interactions energy: -259.086 where: short stacking energy: -117.664 Base-Backbone interact. energy: -0.006 local terms energy: -122.713092 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -32.607 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: 118 Temperature: 1.000000 Total energy: -376.961354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.961354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.251818 (E_RNA) where: Base-Base interactions energy: -255.650 where: short stacking energy: -113.808 Base-Backbone interact. energy: -0.152 local terms energy: -121.450019 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -32.312 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -363.758522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.758522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.054686 (E_RNA) where: Base-Base interactions energy: -245.622 where: short stacking energy: -111.843 Base-Backbone interact. energy: -0.577 local terms energy: -117.855006 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -34.155 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: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -362.221719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.221719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.536656 (E_RNA) where: Base-Base interactions energy: -246.519 where: short stacking energy: -107.391 Base-Backbone interact. energy: -1.073 local terms energy: -114.944054 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -345.994145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.994145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.629158 (E_RNA) where: Base-Base interactions energy: -239.600 where: short stacking energy: -104.443 Base-Backbone interact. energy: 0.335 local terms energy: -107.364291 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -31.289 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -352.904746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.904746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.129187 (E_RNA) where: Base-Base interactions energy: -233.915 where: short stacking energy: -106.677 Base-Backbone interact. energy: -0.107 local terms energy: -119.107496 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -329.996159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.996159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.239111 (E_RNA) where: Base-Base interactions energy: -219.089 where: short stacking energy: -88.142 Base-Backbone interact. energy: -0.163 local terms energy: -110.987139 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -26.992 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: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -332.023559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.023559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.893791 (E_RNA) where: Base-Base interactions energy: -226.528 where: short stacking energy: -106.873 Base-Backbone interact. energy: -0.703 local terms energy: -105.663541 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -28.295 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: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -330.645887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.645887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.943201 (E_RNA) where: Base-Base interactions energy: -217.518 where: short stacking energy: -92.311 Base-Backbone interact. energy: -0.369 local terms energy: -113.056753 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -31.967 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -387.101686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.101686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.352363 (E_RNA) where: Base-Base interactions energy: -264.514 where: short stacking energy: -128.016 Base-Backbone interact. energy: -0.018 local terms energy: -122.820803 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -35.455 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: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -387.809280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.809280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.913971 (E_RNA) where: Base-Base interactions energy: -266.673 where: short stacking energy: -113.936 Base-Backbone interact. energy: -0.134 local terms energy: -121.107366 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -36.966 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: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -381.626391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.626391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.789179 (E_RNA) where: Base-Base interactions energy: -254.936 where: short stacking energy: -113.866 Base-Backbone interact. energy: -0.009 local terms energy: -126.843664 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -39.365 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: 119 Temperature: 1.050000 Total energy: -362.548741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.548741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.147815 (E_RNA) where: Base-Base interactions energy: -247.326 where: short stacking energy: -113.733 Base-Backbone interact. energy: 0.824 local terms energy: -116.645637 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -37.827 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: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -365.793785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.793785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.950312 (E_RNA) where: Base-Base interactions energy: -251.971 where: short stacking energy: -107.691 Base-Backbone interact. energy: -0.042 local terms energy: -113.937497 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -354.347823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.347823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.507955 (E_RNA) where: Base-Base interactions energy: -247.108 where: short stacking energy: -109.272 Base-Backbone interact. energy: -0.528 local terms energy: -106.872612 where: bonds (distance) C4'-P energy: -9.678 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -28.060 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -350.751886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.751886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.001584 (E_RNA) where: Base-Base interactions energy: -240.513 where: short stacking energy: -104.969 Base-Backbone interact. energy: -0.104 local terms energy: -110.384970 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -29.600 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -346.283708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.283708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.523346 (E_RNA) where: Base-Base interactions energy: -227.654 where: short stacking energy: -99.244 Base-Backbone interact. energy: -0.046 local terms energy: -118.822799 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -29.641 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -334.811891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.811891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.109601 (E_RNA) where: Base-Base interactions energy: -224.939 where: short stacking energy: -104.038 Base-Backbone interact. energy: -0.029 local terms energy: -111.141475 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -33.169 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -323.908397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.908397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.365329 (E_RNA) where: Base-Base interactions energy: -229.246 where: short stacking energy: -102.331 Base-Backbone interact. energy: -0.298 local terms energy: -94.821722 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -11.932 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -393.386455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.386455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.453419 (E_RNA) where: Base-Base interactions energy: -267.829 where: short stacking energy: -124.011 Base-Backbone interact. energy: -0.040 local terms energy: -125.584297 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -382.859969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.859969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.934951 (E_RNA) where: Base-Base interactions energy: -260.985 where: short stacking energy: -119.071 Base-Backbone interact. energy: -0.153 local terms energy: -121.797442 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -33.431 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: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -366.372752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.372752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.414013 (E_RNA) where: Base-Base interactions energy: -253.766 where: short stacking energy: -113.101 Base-Backbone interact. energy: -0.020 local terms energy: -112.627888 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -364.581850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.581850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.787931 (E_RNA) where: Base-Base interactions energy: -249.568 where: short stacking energy: -115.308 Base-Backbone interact. energy: -0.138 local terms energy: -115.082012 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -32.077 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: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -366.988921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.988921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.342415 (E_RNA) where: Base-Base interactions energy: -252.115 where: short stacking energy: -112.374 Base-Backbone interact. energy: -0.986 local terms energy: -114.241075 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -358.705784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.705784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.851295 (E_RNA) where: Base-Base interactions energy: -247.387 where: short stacking energy: -118.796 Base-Backbone interact. energy: -0.025 local terms energy: -111.438875 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -35.827 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: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -340.770854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.770854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.909893 (E_RNA) where: Base-Base interactions energy: -231.649 where: short stacking energy: -108.262 Base-Backbone interact. energy: -0.365 local terms energy: -108.895639 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -33.276 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: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -349.534494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.534494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.837616 (E_RNA) where: Base-Base interactions energy: -240.264 where: short stacking energy: -106.628 Base-Backbone interact. energy: 0.533 local terms energy: -110.107268 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -30.348 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: 120 Temperature: 1.300000 Total energy: -330.035815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.035815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.341255 (E_RNA) where: Base-Base interactions energy: -231.721 where: short stacking energy: -93.673 Base-Backbone interact. energy: -0.146 local terms energy: -98.474328 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -305.488350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.488350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.730187 (E_RNA) where: Base-Base interactions energy: -213.085 where: short stacking energy: -87.284 Base-Backbone interact. energy: -0.125 local terms energy: -92.520256 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -24.055 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -394.175982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.175982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.362458 (E_RNA) where: Base-Base interactions energy: -271.614 where: short stacking energy: -118.248 Base-Backbone interact. energy: -0.012 local terms energy: -122.736530 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -35.532 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: 121 Temperature: 0.950000 Total energy: -383.428104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.428104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.587410 (E_RNA) where: Base-Base interactions energy: -262.807 where: short stacking energy: -118.797 Base-Backbone interact. energy: -0.001 local terms energy: -120.779239 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -33.739 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -382.011693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.011693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.226439 (E_RNA) where: Base-Base interactions energy: -255.606 where: short stacking energy: -118.487 Base-Backbone interact. energy: -0.003 local terms energy: -126.617889 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -36.848 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: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -367.553111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.553111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.677600 (E_RNA) where: Base-Base interactions energy: -258.645 where: short stacking energy: -115.333 Base-Backbone interact. energy: -0.587 local terms energy: -108.445086 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -32.574 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: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -367.490187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.490187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.713384 (E_RNA) where: Base-Base interactions energy: -251.594 where: short stacking energy: -115.050 Base-Backbone interact. energy: -0.289 local terms energy: -115.830085 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -36.722 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: 121 Temperature: 1.150000 Total energy: -353.353171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.353171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.149060 (E_RNA) where: Base-Base interactions energy: -234.301 where: short stacking energy: -104.762 Base-Backbone interact. energy: -0.003 local terms energy: -119.844302 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -349.245314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.245314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.931628 (E_RNA) where: Base-Base interactions energy: -241.007 where: short stacking energy: -102.577 Base-Backbone interact. energy: -0.135 local terms energy: -108.789251 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -31.705 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -345.041594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.041594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.251717 (E_RNA) where: Base-Base interactions energy: -237.261 where: short stacking energy: -96.971 Base-Backbone interact. energy: -0.116 local terms energy: -107.874438 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -34.265 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -336.532357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.532357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.765527 (E_RNA) where: Base-Base interactions energy: -225.658 where: short stacking energy: -90.358 Base-Backbone interact. energy: -0.014 local terms energy: -111.093223 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -32.032 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: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -281.427208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.427208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.505824 (E_RNA) where: Base-Base interactions energy: -199.394 where: short stacking energy: -80.708 Base-Backbone interact. energy: -0.158 local terms energy: -86.953363 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -395.762069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.762069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.859365 (E_RNA) where: Base-Base interactions energy: -263.749 where: short stacking energy: -122.504 Base-Backbone interact. energy: -0.604 local terms energy: -131.506732 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -38.354 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: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -382.667003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.667003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.854488 (E_RNA) where: Base-Base interactions energy: -258.259 where: short stacking energy: -117.028 Base-Backbone interact. energy: -0.041 local terms energy: -124.554545 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -35.339 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: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -376.704932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.704932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.786490 (E_RNA) where: Base-Base interactions energy: -259.934 where: short stacking energy: -121.587 Base-Backbone interact. energy: -0.003 local terms energy: -116.849470 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -371.595491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.595491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.934021 (E_RNA) where: Base-Base interactions energy: -248.391 where: short stacking energy: -112.686 Base-Backbone interact. energy: -0.370 local terms energy: -123.173759 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -361.659402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.659402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.819442 (E_RNA) where: Base-Base interactions energy: -245.050 where: short stacking energy: -115.251 Base-Backbone interact. energy: -0.170 local terms energy: -116.599926 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -365.090931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.090931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.330106 (E_RNA) where: Base-Base interactions energy: -249.218 where: short stacking energy: -113.510 Base-Backbone interact. energy: -1.495 local terms energy: -114.617128 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -344.165294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.165294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.324149 (E_RNA) where: Base-Base interactions energy: -234.230 where: short stacking energy: -112.606 Base-Backbone interact. energy: -0.028 local terms energy: -110.065834 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -31.808 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -339.503617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.503617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.748974 (E_RNA) where: Base-Base interactions energy: -235.788 where: short stacking energy: -105.029 Base-Backbone interact. energy: -0.119 local terms energy: -103.841070 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -335.377456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.377456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.511030 (E_RNA) where: Base-Base interactions energy: -234.464 where: short stacking energy: -109.470 Base-Backbone interact. energy: -0.288 local terms energy: -100.758800 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -29.502 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -327.247395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.247395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.665244 (E_RNA) where: Base-Base interactions energy: -223.301 where: short stacking energy: -94.648 Base-Backbone interact. energy: -0.899 local terms energy: -103.465052 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -30.254 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: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -393.475433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.475433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.973547 (E_RNA) where: Base-Base interactions energy: -269.783 where: short stacking energy: -120.415 Base-Backbone interact. energy: -0.610 local terms energy: -123.580324 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -384.221668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.221668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.364443 (E_RNA) where: Base-Base interactions energy: -263.225 where: short stacking energy: -123.742 Base-Backbone interact. energy: -0.003 local terms energy: -121.136725 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -373.015477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.015477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.519921 (E_RNA) where: Base-Base interactions energy: -251.581 where: short stacking energy: -106.885 Base-Backbone interact. energy: -0.226 local terms energy: -121.713018 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -366.735842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.735842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.889111 (E_RNA) where: Base-Base interactions energy: -252.358 where: short stacking energy: -122.307 Base-Backbone interact. energy: -1.353 local terms energy: -113.177422 where: bonds (distance) C4'-P energy: -10.167 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -360.360205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.360205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.517921 (E_RNA) where: Base-Base interactions energy: -247.752 where: short stacking energy: -111.405 Base-Backbone interact. energy: -0.023 local terms energy: -112.742489 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -362.125050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.125050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.357846 (E_RNA) where: Base-Base interactions energy: -243.605 where: short stacking energy: -102.976 Base-Backbone interact. energy: -0.249 local terms energy: -118.504228 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -31.567 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -349.931202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.931202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.474999 (E_RNA) where: Base-Base interactions energy: -231.844 where: short stacking energy: -104.842 Base-Backbone interact. energy: -0.566 local terms energy: -118.064802 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -32.174 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: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -338.343229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.343229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.165483 (E_RNA) where: Base-Base interactions energy: -228.573 where: short stacking energy: -104.002 Base-Backbone interact. energy: -0.066 local terms energy: -110.526956 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -333.554954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.554954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.715974 (E_RNA) where: Base-Base interactions energy: -226.446 where: short stacking energy: -97.883 Base-Backbone interact. energy: -0.344 local terms energy: -106.926613 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -29.004 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -314.113753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.113753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.374455 (E_RNA) where: Base-Base interactions energy: -216.299 where: short stacking energy: -94.238 Base-Backbone interact. energy: -0.588 local terms energy: -97.488238 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -30.543 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: 124 Temperature: 0.900000 Total energy: -390.834931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.834931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.862231 (E_RNA) where: Base-Base interactions energy: -269.097 where: short stacking energy: -125.705 Base-Backbone interact. energy: -0.649 local terms energy: -121.116491 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -38.631 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: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -395.560504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.560504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.630936 (E_RNA) where: Base-Base interactions energy: -270.002 where: short stacking energy: -120.456 Base-Backbone interact. energy: -0.000 local terms energy: -125.628722 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -382.524225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.524225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.814465 (E_RNA) where: Base-Base interactions energy: -256.272 where: short stacking energy: -112.889 Base-Backbone interact. energy: 2.561 local terms energy: -129.103651 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -368.735444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.735444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.805005 (E_RNA) where: Base-Base interactions energy: -253.358 where: short stacking energy: -113.630 Base-Backbone interact. energy: -0.600 local terms energy: -114.847348 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -32.428 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: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -382.640434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.640434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.764264 (E_RNA) where: Base-Base interactions energy: -261.769 where: short stacking energy: -121.456 Base-Backbone interact. energy: -0.006 local terms energy: -120.989629 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -348.254860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.254860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.463839 (E_RNA) where: Base-Base interactions energy: -231.239 where: short stacking energy: -92.562 Base-Backbone interact. energy: -0.113 local terms energy: -117.111560 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -347.514081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.514081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.806907 (E_RNA) where: Base-Base interactions energy: -236.029 where: short stacking energy: -105.646 Base-Backbone interact. energy: -0.103 local terms energy: -111.674730 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -32.834 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -343.598863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.598863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.805279 (E_RNA) where: Base-Base interactions energy: -235.396 where: short stacking energy: -107.269 Base-Backbone interact. energy: -0.633 local terms energy: -107.776048 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -338.941057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.941057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.286960 (E_RNA) where: Base-Base interactions energy: -233.087 where: short stacking energy: -101.334 Base-Backbone interact. energy: -0.239 local terms energy: -105.960120 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -32.382 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -326.503629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.503629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.095628 (E_RNA) where: Base-Base interactions energy: -225.272 where: short stacking energy: -102.784 Base-Backbone interact. energy: -0.017 local terms energy: -101.806398 where: bonds (distance) C4'-P energy: -11.906 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -29.832 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: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -389.542255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.542255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.573640 (E_RNA) where: Base-Base interactions energy: -264.060 where: short stacking energy: -119.274 Base-Backbone interact. energy: -0.015 local terms energy: -125.498190 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -35.129 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: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -382.536633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.536633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.536633 (E_RNA) where: Base-Base interactions energy: -256.440 where: short stacking energy: -116.702 Base-Backbone interact. energy: -0.537 local terms energy: -125.559712 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -384.508620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.508620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.605913 (E_RNA) where: Base-Base interactions energy: -255.928 where: short stacking energy: -117.236 Base-Backbone interact. energy: -0.238 local terms energy: -128.439830 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -373.360071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.360071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.435102 (E_RNA) where: Base-Base interactions energy: -258.340 where: short stacking energy: -118.151 Base-Backbone interact. energy: -0.012 local terms energy: -115.082415 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -351.938245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.938245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.037666 (E_RNA) where: Base-Base interactions energy: -239.849 where: short stacking energy: -106.935 Base-Backbone interact. energy: -0.496 local terms energy: -111.692666 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -372.997247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.997247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.090036 (E_RNA) where: Base-Base interactions energy: -252.165 where: short stacking energy: -116.687 Base-Backbone interact. energy: -0.016 local terms energy: -120.908890 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -35.805 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: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -336.610660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.610660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.064179 (E_RNA) where: Base-Base interactions energy: -233.031 where: short stacking energy: -97.126 Base-Backbone interact. energy: -0.063 local terms energy: -103.970851 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -30.403 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -341.575404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.575404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.853384 (E_RNA) where: Base-Base interactions energy: -236.430 where: short stacking energy: -106.815 Base-Backbone interact. energy: -0.001 local terms energy: -105.422311 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -28.862 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: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -326.686407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.686407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.209169 (E_RNA) where: Base-Base interactions energy: -223.830 where: short stacking energy: -93.525 Base-Backbone interact. energy: -0.193 local terms energy: -103.186186 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -27.216 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -287.777710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.777710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.113958 (E_RNA) where: Base-Base interactions energy: -199.446 where: short stacking energy: -87.253 Base-Backbone interact. energy: -0.121 local terms energy: -88.547037 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -26.027 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: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -395.156141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.156141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.225651 (E_RNA) where: Base-Base interactions energy: -263.755 where: short stacking energy: -121.596 Base-Backbone interact. energy: -0.497 local terms energy: -130.974358 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -35.846 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: 126 Temperature: 0.950000 Total energy: -377.726589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.726589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.183411 (E_RNA) where: Base-Base interactions energy: -255.844 where: short stacking energy: -116.422 Base-Backbone interact. energy: -0.478 local terms energy: -121.861751 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -384.654845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.654845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.968401 (E_RNA) where: Base-Base interactions energy: -254.233 where: short stacking energy: -114.894 Base-Backbone interact. energy: -0.634 local terms energy: -130.101845 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -38.366 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: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -390.537275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.537275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.665020 (E_RNA) where: Base-Base interactions energy: -265.076 where: short stacking energy: -121.475 Base-Backbone interact. energy: -0.011 local terms energy: -125.578146 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -352.783223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.783223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.265025 (E_RNA) where: Base-Base interactions energy: -241.733 where: short stacking energy: -102.014 Base-Backbone interact. energy: -0.040 local terms energy: -111.491608 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -366.300962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.300962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.525505 (E_RNA) where: Base-Base interactions energy: -252.819 where: short stacking energy: -105.215 Base-Backbone interact. energy: -0.679 local terms energy: -113.027153 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -30.419 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -357.540385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.540385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.645258 (E_RNA) where: Base-Base interactions energy: -248.412 where: short stacking energy: -113.133 Base-Backbone interact. energy: -0.068 local terms energy: -109.165167 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -32.984 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -349.944023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.944023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.034348 (E_RNA) where: Base-Base interactions energy: -242.942 where: short stacking energy: -106.030 Base-Backbone interact. energy: -0.812 local terms energy: -106.280674 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -34.564 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: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -345.056420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.056420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.388409 (E_RNA) where: Base-Base interactions energy: -224.409 where: short stacking energy: -97.000 Base-Backbone interact. energy: -0.053 local terms energy: -120.926390 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -34.739 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: 126 Temperature: 1.350000 Total energy: -330.742824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.742824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.935544 (E_RNA) where: Base-Base interactions energy: -226.782 where: short stacking energy: -100.951 Base-Backbone interact. energy: 2.863 local terms energy: -107.016791 where: bonds (distance) C4'-P energy: -10.414 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -31.389 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -400.466598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.466598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.640701 (E_RNA) where: Base-Base interactions energy: -274.369 where: short stacking energy: -124.398 Base-Backbone interact. energy: -0.192 local terms energy: -126.080128 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -34.649 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: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -388.896078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.896078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.988991 (E_RNA) where: Base-Base interactions energy: -266.041 where: short stacking energy: -119.370 Base-Backbone interact. energy: -0.612 local terms energy: -122.335571 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -367.895669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.895669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.244112 (E_RNA) where: Base-Base interactions energy: -244.106 where: short stacking energy: -109.135 Base-Backbone interact. energy: -0.088 local terms energy: -124.050660 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -365.282412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.282412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.409625 (E_RNA) where: Base-Base interactions energy: -247.481 where: short stacking energy: -111.178 Base-Backbone interact. energy: -0.043 local terms energy: -117.885839 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -33.259 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: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -373.446832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.446832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.495397 (E_RNA) where: Base-Base interactions energy: -251.559 where: short stacking energy: -105.472 Base-Backbone interact. energy: -1.069 local terms energy: -120.867032 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -30.318 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: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -358.592962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.592962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.960035 (E_RNA) where: Base-Base interactions energy: -246.586 where: short stacking energy: -113.196 Base-Backbone interact. energy: -0.029 local terms energy: -112.344985 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -33.466 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: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -346.404159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.404159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.923195 (E_RNA) where: Base-Base interactions energy: -240.058 where: short stacking energy: -106.344 Base-Backbone interact. energy: -0.245 local terms energy: -106.619493 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -27.588 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -331.717077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.717077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.071295 (E_RNA) where: Base-Base interactions energy: -223.365 where: short stacking energy: -101.894 Base-Backbone interact. energy: -0.243 local terms energy: -108.463304 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -332.196153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.196153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.214376 (E_RNA) where: Base-Base interactions energy: -224.555 where: short stacking energy: -90.586 Base-Backbone interact. energy: -0.193 local terms energy: -107.465997 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -30.855 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: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -347.018274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.018274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.144960 (E_RNA) where: Base-Base interactions energy: -234.177 where: short stacking energy: -109.226 Base-Backbone interact. energy: -0.018 local terms energy: -112.949749 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -393.039434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.039434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.119747 (E_RNA) where: Base-Base interactions energy: -269.438 where: short stacking energy: -121.991 Base-Backbone interact. energy: -0.493 local terms energy: -123.188484 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -37.214 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: 128 Temperature: 0.950000 Total energy: -388.487924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.487924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.815435 (E_RNA) where: Base-Base interactions energy: -262.633 where: short stacking energy: -123.879 Base-Backbone interact. energy: -0.445 local terms energy: -125.737793 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -37.271 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: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -374.039783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.039783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.082441 (E_RNA) where: Base-Base interactions energy: -249.854 where: short stacking energy: -111.897 Base-Backbone interact. energy: -0.923 local terms energy: -123.305360 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -368.334445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.334445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.359003 (E_RNA) where: Base-Base interactions energy: -256.610 where: short stacking energy: -114.421 Base-Backbone interact. energy: -0.628 local terms energy: -111.121561 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -360.776640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.776640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.066602 (E_RNA) where: Base-Base interactions energy: -241.054 where: short stacking energy: -110.508 Base-Backbone interact. energy: -0.135 local terms energy: -119.876756 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -32.696 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: 128 Temperature: 1.150000 Total energy: -369.106290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.106290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.312955 (E_RNA) where: Base-Base interactions energy: -250.091 where: short stacking energy: -109.043 Base-Backbone interact. energy: -0.154 local terms energy: -119.067656 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -29.865 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -343.450350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.450350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.896854 (E_RNA) where: Base-Base interactions energy: -232.441 where: short stacking energy: -97.025 Base-Backbone interact. energy: -0.070 local terms energy: -111.386435 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -30.802 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -341.549976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.549976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.946891 (E_RNA) where: Base-Base interactions energy: -229.241 where: short stacking energy: -100.119 Base-Backbone interact. energy: -0.454 local terms energy: -112.252186 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -30.874 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -344.261615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.261615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.729602 (E_RNA) where: Base-Base interactions energy: -229.971 where: short stacking energy: -107.791 Base-Backbone interact. energy: -0.006 local terms energy: -114.751958 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -34.770 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -332.258700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.258700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.608243 (E_RNA) where: Base-Base interactions energy: -225.351 where: short stacking energy: -95.281 Base-Backbone interact. energy: 0.714 local terms energy: -107.970802 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -29.401 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -383.856767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.856767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.013265 (E_RNA) where: Base-Base interactions energy: -266.978 where: short stacking energy: -122.353 Base-Backbone interact. energy: 0.976 local terms energy: -118.011938 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -35.361 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: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -383.390788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.390788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.628687 (E_RNA) where: Base-Base interactions energy: -257.454 where: short stacking energy: -116.193 Base-Backbone interact. energy: -0.054 local terms energy: -126.120205 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -38.375 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: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -372.868223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.868223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.149356 (E_RNA) where: Base-Base interactions energy: -249.533 where: short stacking energy: -118.349 Base-Backbone interact. energy: -0.050 local terms energy: -123.566044 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -369.942995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.942995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.956427 (E_RNA) where: Base-Base interactions energy: -257.129 where: short stacking energy: -108.243 Base-Backbone interact. energy: -0.459 local terms energy: -112.368352 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -30.134 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: 129 Temperature: 1.100000 Total energy: -365.637174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.637174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.007292 (E_RNA) where: Base-Base interactions energy: -259.332 where: short stacking energy: -116.203 Base-Backbone interact. energy: -0.545 local terms energy: -106.129832 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -355.814047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.814047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.190821 (E_RNA) where: Base-Base interactions energy: -241.193 where: short stacking energy: -101.623 Base-Backbone interact. energy: -0.293 local terms energy: -114.704742 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -361.182024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.182024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.378478 (E_RNA) where: Base-Base interactions energy: -250.553 where: short stacking energy: -111.983 Base-Backbone interact. energy: -0.307 local terms energy: -110.518362 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -33.853 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: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -335.182827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.182827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.441969 (E_RNA) where: Base-Base interactions energy: -229.475 where: short stacking energy: -96.928 Base-Backbone interact. energy: -0.107 local terms energy: -105.860080 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -28.718 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -326.460423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.460423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.595029 (E_RNA) where: Base-Base interactions energy: -232.540 where: short stacking energy: -96.580 Base-Backbone interact. energy: 0.346 local terms energy: -94.400980 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -328.939514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.939514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.399097 (E_RNA) where: Base-Base interactions energy: -234.621 where: short stacking energy: -100.442 Base-Backbone interact. energy: -0.154 local terms energy: -94.624163 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -26.792 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -394.235444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.235444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.591071 (E_RNA) where: Base-Base interactions energy: -271.541 where: short stacking energy: -121.903 Base-Backbone interact. energy: -0.002 local terms energy: -123.048299 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -383.008400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.008400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.286409 (E_RNA) where: Base-Base interactions energy: -254.253 where: short stacking energy: -110.920 Base-Backbone interact. energy: -0.076 local terms energy: -128.957952 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -33.747 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: 130 Temperature: 1.000000 Total energy: -378.879717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.879717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.060673 (E_RNA) where: Base-Base interactions energy: -257.629 where: short stacking energy: -109.264 Base-Backbone interact. energy: -0.141 local terms energy: -121.290829 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -35.104 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: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -371.182237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.182237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.312052 (E_RNA) where: Base-Base interactions energy: -255.981 where: short stacking energy: -113.251 Base-Backbone interact. energy: -0.081 local terms energy: -115.250027 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -365.874291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.874291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.947033 (E_RNA) where: Base-Base interactions energy: -246.972 where: short stacking energy: -110.428 Base-Backbone interact. energy: -0.015 local terms energy: -118.960000 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -340.305223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.305223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.381267 (E_RNA) where: Base-Base interactions energy: -237.161 where: short stacking energy: -102.200 Base-Backbone interact. energy: -0.019 local terms energy: -103.200707 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -5.449 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -355.515521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.515521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.779639 (E_RNA) where: Base-Base interactions energy: -246.881 where: short stacking energy: -104.293 Base-Backbone interact. energy: -0.003 local terms energy: -108.895677 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -329.693161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.693161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.064365 (E_RNA) where: Base-Base interactions energy: -224.530 where: short stacking energy: -101.248 Base-Backbone interact. energy: -0.036 local terms energy: -105.498281 where: bonds (distance) C4'-P energy: -11.885 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -31.451 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -326.017681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.017681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.421207 (E_RNA) where: Base-Base interactions energy: -220.888 where: short stacking energy: -102.076 Base-Backbone interact. energy: -0.648 local terms energy: -104.885719 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -31.468 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: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -318.700505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.700505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.367996 (E_RNA) where: Base-Base interactions energy: -218.565 where: short stacking energy: -95.316 Base-Backbone interact. energy: -0.175 local terms energy: -100.627754 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -389.955148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.955148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.302985 (E_RNA) where: Base-Base interactions energy: -264.708 where: short stacking energy: -120.449 Base-Backbone interact. energy: -0.012 local terms energy: -125.582960 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -34.366 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: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -390.613290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.613290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.678999 (E_RNA) where: Base-Base interactions energy: -272.141 where: short stacking energy: -120.560 Base-Backbone interact. energy: -0.085 local terms energy: -118.452871 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -372.557809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.557809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.644923 (E_RNA) where: Base-Base interactions energy: -254.374 where: short stacking energy: -108.638 Base-Backbone interact. energy: -0.128 local terms energy: -118.142849 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -364.392690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.392690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.483249 (E_RNA) where: Base-Base interactions energy: -249.630 where: short stacking energy: -113.576 Base-Backbone interact. energy: -0.035 local terms energy: -114.818219 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -364.005829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.005829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.382612 (E_RNA) where: Base-Base interactions energy: -247.629 where: short stacking energy: -106.089 Base-Backbone interact. energy: -0.080 local terms energy: -116.673544 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -354.607498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.607498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.747283 (E_RNA) where: Base-Base interactions energy: -248.314 where: short stacking energy: -109.722 Base-Backbone interact. energy: 0.901 local terms energy: -107.335179 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -28.160 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: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -354.267407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.267407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.647935 (E_RNA) where: Base-Base interactions energy: -243.755 where: short stacking energy: -107.008 Base-Backbone interact. energy: -0.001 local terms energy: -110.892598 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -30.303 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: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -343.104536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.104536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.274538 (E_RNA) where: Base-Base interactions energy: -233.522 where: short stacking energy: -100.833 Base-Backbone interact. energy: -1.947 local terms energy: -107.805007 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -30.529 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -316.463859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.463859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.699092 (E_RNA) where: Base-Base interactions energy: -218.886 where: short stacking energy: -94.307 Base-Backbone interact. energy: -0.180 local terms energy: -97.633758 where: bonds (distance) C4'-P energy: -11.128 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -30.452 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -334.988393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.988393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.446440 (E_RNA) where: Base-Base interactions energy: -236.634 where: short stacking energy: -105.542 Base-Backbone interact. energy: -0.057 local terms energy: -98.755700 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -398.338185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.338185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.598076 (E_RNA) where: Base-Base interactions energy: -270.339 where: short stacking energy: -117.130 Base-Backbone interact. energy: -0.195 local terms energy: -128.064696 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -34.197 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: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -384.522774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.522774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.744212 (E_RNA) where: Base-Base interactions energy: -266.088 where: short stacking energy: -116.684 Base-Backbone interact. energy: -0.743 local terms energy: -117.912918 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -36.430 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: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -372.852226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.852226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.432493 (E_RNA) where: Base-Base interactions energy: -240.951 where: short stacking energy: -115.206 Base-Backbone interact. energy: 0.578 local terms energy: -133.059316 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -362.097930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.097930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.175877 (E_RNA) where: Base-Base interactions energy: -242.035 where: short stacking energy: -103.163 Base-Backbone interact. energy: -0.414 local terms energy: -119.727238 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -28.163 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: 132 Temperature: 1.100000 Total energy: -363.100053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.100053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.313756 (E_RNA) where: Base-Base interactions energy: -249.100 where: short stacking energy: -109.129 Base-Backbone interact. energy: -0.155 local terms energy: -114.058161 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -29.179 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: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -358.478652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.478652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.858545 (E_RNA) where: Base-Base interactions energy: -243.929 where: short stacking energy: -113.251 Base-Backbone interact. energy: -0.079 local terms energy: -114.850718 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -32.011 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: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -353.248601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.248601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.624407 (E_RNA) where: Base-Base interactions energy: -240.265 where: short stacking energy: -101.558 Base-Backbone interact. energy: -0.016 local terms energy: -113.343009 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -34.022 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: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -337.647741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.647741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.251589 (E_RNA) where: Base-Base interactions energy: -228.210 where: short stacking energy: -92.200 Base-Backbone interact. energy: -0.330 local terms energy: -109.711431 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -346.981010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.981010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.380684 (E_RNA) where: Base-Base interactions energy: -238.838 where: short stacking energy: -103.469 Base-Backbone interact. energy: -0.086 local terms energy: -108.457250 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -315.666395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.666395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.905149 (E_RNA) where: Base-Base interactions energy: -204.284 where: short stacking energy: -84.993 Base-Backbone interact. energy: -0.477 local terms energy: -111.144365 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -29.861 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: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -388.274273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.274273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.470387 (E_RNA) where: Base-Base interactions energy: -271.351 where: short stacking energy: -121.935 Base-Backbone interact. energy: -0.002 local terms energy: -117.117602 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -391.972712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.972712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.623107 (E_RNA) where: Base-Base interactions energy: -257.257 where: short stacking energy: -122.386 Base-Backbone interact. energy: -0.019 local terms energy: -135.347677 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -38.247 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: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -373.039015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.039015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.138899 (E_RNA) where: Base-Base interactions energy: -254.371 where: short stacking energy: -112.980 Base-Backbone interact. energy: -0.217 local terms energy: -118.551456 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -372.172299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.172299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.197274 (E_RNA) where: Base-Base interactions energy: -251.073 where: short stacking energy: -115.343 Base-Backbone interact. energy: -0.201 local terms energy: -120.923857 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -358.900101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.900101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.447060 (E_RNA) where: Base-Base interactions energy: -245.439 where: short stacking energy: -110.848 Base-Backbone interact. energy: -0.939 local terms energy: -113.069466 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -358.293723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.293723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.427343 (E_RNA) where: Base-Base interactions energy: -240.053 where: short stacking energy: -104.219 Base-Backbone interact. energy: -0.096 local terms energy: -118.278033 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -33.212 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: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -354.785501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.785501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.991439 (E_RNA) where: Base-Base interactions energy: -251.629 where: short stacking energy: -113.802 Base-Backbone interact. energy: -0.003 local terms energy: -103.358844 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -33.369 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: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -343.198478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.198478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.415306 (E_RNA) where: Base-Base interactions energy: -239.326 where: short stacking energy: -105.382 Base-Backbone interact. energy: -0.094 local terms energy: -103.994753 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -34.103 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: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -324.744932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.744932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.954140 (E_RNA) where: Base-Base interactions energy: -219.134 where: short stacking energy: -99.221 Base-Backbone interact. energy: -0.128 local terms energy: -105.692824 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -27.507 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -318.426689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.426689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.252378 (E_RNA) where: Base-Base interactions energy: -221.912 where: short stacking energy: -92.180 Base-Backbone interact. energy: -0.056 local terms energy: -97.283810 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -27.221 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -397.816082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.816082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.921501 (E_RNA) where: Base-Base interactions energy: -261.382 where: short stacking energy: -115.725 Base-Backbone interact. energy: -0.964 local terms energy: -135.575264 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -395.768671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.768671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.988565 (E_RNA) where: Base-Base interactions energy: -267.222 where: short stacking energy: -123.807 Base-Backbone interact. energy: -1.936 local terms energy: -126.830775 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -37.336 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: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -379.202139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.202139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.578034 (E_RNA) where: Base-Base interactions energy: -252.006 where: short stacking energy: -116.826 Base-Backbone interact. energy: -0.152 local terms energy: -127.420364 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -374.610178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.610178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.970848 (E_RNA) where: Base-Base interactions energy: -248.626 where: short stacking energy: -111.793 Base-Backbone interact. energy: -0.018 local terms energy: -126.326131 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -362.638238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.638238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.990476 (E_RNA) where: Base-Base interactions energy: -242.870 where: short stacking energy: -109.976 Base-Backbone interact. energy: -0.017 local terms energy: -120.103009 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -33.978 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -357.150026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.150026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.298519 (E_RNA) where: Base-Base interactions energy: -236.718 where: short stacking energy: -107.948 Base-Backbone interact. energy: -0.826 local terms energy: -119.754904 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -354.346879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.346879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.454997 (E_RNA) where: Base-Base interactions energy: -249.632 where: short stacking energy: -111.147 Base-Backbone interact. energy: 0.056 local terms energy: -104.878309 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -34.799 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: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -342.422396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.422396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.692923 (E_RNA) where: Base-Base interactions energy: -238.459 where: short stacking energy: -106.022 Base-Backbone interact. energy: -0.005 local terms energy: -104.229590 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -32.009 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: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -335.908118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.908118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.168039 (E_RNA) where: Base-Base interactions energy: -233.050 where: short stacking energy: -100.427 Base-Backbone interact. energy: -0.001 local terms energy: -103.117331 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -31.050 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: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -322.674171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.674171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.617012 (E_RNA) where: Base-Base interactions energy: -225.925 where: short stacking energy: -94.445 Base-Backbone interact. energy: -0.007 local terms energy: -97.685193 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -29.708 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -398.945806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.945806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.027338 (E_RNA) where: Base-Base interactions energy: -274.236 where: short stacking energy: -123.965 Base-Backbone interact. energy: -0.001 local terms energy: -124.790947 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -38.529 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: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -395.491089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.491089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.558820 (E_RNA) where: Base-Base interactions energy: -266.220 where: short stacking energy: -118.772 Base-Backbone interact. energy: -0.735 local terms energy: -128.603785 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -377.494548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.494548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.543393 (E_RNA) where: Base-Base interactions energy: -259.593 where: short stacking energy: -109.323 Base-Backbone interact. energy: -0.018 local terms energy: -117.932577 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -34.323 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -366.949762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.949762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.507645 (E_RNA) where: Base-Base interactions energy: -251.766 where: short stacking energy: -113.751 Base-Backbone interact. energy: -0.033 local terms energy: -115.708717 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -357.984207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.984207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.351346 (E_RNA) where: Base-Base interactions energy: -244.105 where: short stacking energy: -110.871 Base-Backbone interact. energy: -0.331 local terms energy: -113.915230 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -30.705 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: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -350.721432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.721432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.972360 (E_RNA) where: Base-Base interactions energy: -238.572 where: short stacking energy: -105.584 Base-Backbone interact. energy: -0.416 local terms energy: -111.984537 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -32.443 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -339.787036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.787036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.862154 (E_RNA) where: Base-Base interactions energy: -227.211 where: short stacking energy: -101.122 Base-Backbone interact. energy: -0.003 local terms energy: -112.648719 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -31.227 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -344.032213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.032213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.489093 (E_RNA) where: Base-Base interactions energy: -236.512 where: short stacking energy: -102.091 Base-Backbone interact. energy: -1.188 local terms energy: -106.788956 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -31.523 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: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -299.350765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.350765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.575983 (E_RNA) where: Base-Base interactions energy: -197.195 where: short stacking energy: -75.060 Base-Backbone interact. energy: -0.857 local terms energy: -101.523696 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -21.596 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -326.740676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.740676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.947787 (E_RNA) where: Base-Base interactions energy: -218.275 where: short stacking energy: -92.485 Base-Backbone interact. energy: 0.090 local terms energy: -108.763022 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -28.799 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: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -399.197736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.197736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.385138 (E_RNA) where: Base-Base interactions energy: -271.570 where: short stacking energy: -125.846 Base-Backbone interact. energy: -0.008 local terms energy: -127.806844 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -38.040 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: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -387.173363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.173363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.369494 (E_RNA) where: Base-Base interactions energy: -261.723 where: short stacking energy: -112.005 Base-Backbone interact. energy: -0.032 local terms energy: -125.614147 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -33.758 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -384.179979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.179979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.223610 (E_RNA) where: Base-Base interactions energy: -263.188 where: short stacking energy: -121.338 Base-Backbone interact. energy: 2.797 local terms energy: -123.832402 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -366.096606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.096606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.165573 (E_RNA) where: Base-Base interactions energy: -260.271 where: short stacking energy: -114.914 Base-Backbone interact. energy: -0.026 local terms energy: -105.869250 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -355.688281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.688281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.871842 (E_RNA) where: Base-Base interactions energy: -246.863 where: short stacking energy: -106.555 Base-Backbone interact. energy: -0.037 local terms energy: -108.971156 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -355.775461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.775461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.847102 (E_RNA) where: Base-Base interactions energy: -244.436 where: short stacking energy: -106.808 Base-Backbone interact. energy: -0.039 local terms energy: -111.372108 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -36.958 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: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -349.766727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.766727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.027862 (E_RNA) where: Base-Base interactions energy: -236.313 where: short stacking energy: -113.226 Base-Backbone interact. energy: -0.538 local terms energy: -113.176125 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -31.905 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: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -345.742414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.742414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.988668 (E_RNA) where: Base-Base interactions energy: -235.570 where: short stacking energy: -105.488 Base-Backbone interact. energy: 0.339 local terms energy: -110.757110 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -32.823 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -321.100304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.100304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.129856 (E_RNA) where: Base-Base interactions energy: -223.216 where: short stacking energy: -97.765 Base-Backbone interact. energy: -0.034 local terms energy: -97.880359 where: bonds (distance) C4'-P energy: -11.397 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -319.629315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.629315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.457002 (E_RNA) where: Base-Base interactions energy: -215.195 where: short stacking energy: -91.958 Base-Backbone interact. energy: -0.506 local terms energy: -104.756293 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -389.383808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.383808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.546438 (E_RNA) where: Base-Base interactions energy: -256.462 where: short stacking energy: -118.469 Base-Backbone interact. energy: -0.010 local terms energy: -133.075129 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -36.938 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: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -387.249547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.249547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.345879 (E_RNA) where: Base-Base interactions energy: -266.112 where: short stacking energy: -115.438 Base-Backbone interact. energy: -0.251 local terms energy: -120.983270 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -33.395 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: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -367.956112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.956112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.232044 (E_RNA) where: Base-Base interactions energy: -252.205 where: short stacking energy: -110.220 Base-Backbone interact. energy: -0.389 local terms energy: -115.638079 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -30.843 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -369.029433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.029433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.177215 (E_RNA) where: Base-Base interactions energy: -254.977 where: short stacking energy: -112.522 Base-Backbone interact. energy: -0.511 local terms energy: -113.689331 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -349.064483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.064483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.268990 (E_RNA) where: Base-Base interactions energy: -233.458 where: short stacking energy: -104.265 Base-Backbone interact. energy: -0.689 local terms energy: -115.122265 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -33.355 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: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -360.043224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.043224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.182905 (E_RNA) where: Base-Base interactions energy: -247.094 where: short stacking energy: -105.437 Base-Backbone interact. energy: -0.151 local terms energy: -112.937773 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -33.585 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: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -350.361223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.361223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.990056 (E_RNA) where: Base-Base interactions energy: -231.933 where: short stacking energy: -101.044 Base-Backbone interact. energy: -0.041 local terms energy: -119.016385 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -32.400 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: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -336.803110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.803110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.386978 (E_RNA) where: Base-Base interactions energy: -233.078 where: short stacking energy: -98.011 Base-Backbone interact. energy: -0.147 local terms energy: -104.161997 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -29.657 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: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -328.361688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.361688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.879661 (E_RNA) where: Base-Base interactions energy: -223.514 where: short stacking energy: -92.917 Base-Backbone interact. energy: -0.594 local terms energy: -104.770889 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -32.677 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -334.272954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.272954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.227828 (E_RNA) where: Base-Base interactions energy: -231.044 where: short stacking energy: -101.244 Base-Backbone interact. energy: 0.176 local terms energy: -104.359948 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -391.824597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.824597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.024518 (E_RNA) where: Base-Base interactions energy: -266.948 where: short stacking energy: -120.671 Base-Backbone interact. energy: -0.032 local terms energy: -125.044473 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -36.656 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: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -391.666130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.666130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.916790 (E_RNA) where: Base-Base interactions energy: -262.869 where: short stacking energy: -121.401 Base-Backbone interact. energy: 1.140 local terms energy: -130.187233 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -386.854180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.854180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.874245 (E_RNA) where: Base-Base interactions energy: -261.139 where: short stacking energy: -121.660 Base-Backbone interact. energy: -1.193 local terms energy: -124.541981 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -369.488018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.488018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.698765 (E_RNA) where: Base-Base interactions energy: -252.091 where: short stacking energy: -112.976 Base-Backbone interact. energy: -0.440 local terms energy: -117.166804 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -32.936 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: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -368.069239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.069239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.218640 (E_RNA) where: Base-Base interactions energy: -255.078 where: short stacking energy: -112.192 Base-Backbone interact. energy: -0.651 local terms energy: -112.489379 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -29.233 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: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -360.320370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.320370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.544763 (E_RNA) where: Base-Base interactions energy: -242.016 where: short stacking energy: -113.336 Base-Backbone interact. energy: -0.018 local terms energy: -118.511440 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -336.061058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.061058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.674145 (E_RNA) where: Base-Base interactions energy: -226.875 where: short stacking energy: -99.627 Base-Backbone interact. energy: -0.051 local terms energy: -109.748338 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -29.444 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -342.898862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.898862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.076538 (E_RNA) where: Base-Base interactions energy: -232.429 where: short stacking energy: -98.594 Base-Backbone interact. energy: -0.007 local terms energy: -110.641179 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -31.540 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -326.169793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.169793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.653426 (E_RNA) where: Base-Base interactions energy: -225.654 where: short stacking energy: -97.859 Base-Backbone interact. energy: -0.610 local terms energy: -100.389365 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -28.332 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: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -333.062099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.062099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.889308 (E_RNA) where: Base-Base interactions energy: -230.696 where: short stacking energy: -103.546 Base-Backbone interact. energy: 0.079 local terms energy: -103.272658 where: bonds (distance) C4'-P energy: -11.670 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -396.867910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.867910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.977511 (E_RNA) where: Base-Base interactions energy: -269.841 where: short stacking energy: -128.450 Base-Backbone interact. energy: -0.042 local terms energy: -127.094794 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -391.658612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.658612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.750109 (E_RNA) where: Base-Base interactions energy: -269.080 where: short stacking energy: -121.526 Base-Backbone interact. energy: -0.425 local terms energy: -122.244926 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -35.300 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: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -373.520255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.520255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.973099 (E_RNA) where: Base-Base interactions energy: -250.166 where: short stacking energy: -105.793 Base-Backbone interact. energy: -0.456 local terms energy: -123.351909 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -34.194 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -372.357552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.357552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.491111 (E_RNA) where: Base-Base interactions energy: -253.500 where: short stacking energy: -113.310 Base-Backbone interact. energy: -0.471 local terms energy: -118.520971 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -32.314 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: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -354.093129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.093129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.290877 (E_RNA) where: Base-Base interactions energy: -240.403 where: short stacking energy: -102.758 Base-Backbone interact. energy: -0.540 local terms energy: -113.347726 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -357.166249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.166249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.330269 (E_RNA) where: Base-Base interactions energy: -247.171 where: short stacking energy: -117.118 Base-Backbone interact. energy: -0.001 local terms energy: -110.157894 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -36.354 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: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -351.370953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.370953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.819177 (E_RNA) where: Base-Base interactions energy: -238.817 where: short stacking energy: -106.249 Base-Backbone interact. energy: -0.152 local terms energy: -112.849898 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -33.540 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -343.603599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.603599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.934163 (E_RNA) where: Base-Base interactions energy: -231.814 where: short stacking energy: -102.704 Base-Backbone interact. energy: -0.031 local terms energy: -112.088271 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -29.899 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: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -337.824028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.824028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.943931 (E_RNA) where: Base-Base interactions energy: -234.708 where: short stacking energy: -104.640 Base-Backbone interact. energy: -0.505 local terms energy: -102.730581 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -31.146 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: 139 Temperature: 1.350000 Total energy: -334.260950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.260950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.474964 (E_RNA) where: Base-Base interactions energy: -224.912 where: short stacking energy: -97.457 Base-Backbone interact. energy: -0.658 local terms energy: -108.904873 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -394.491386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.491386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.656232 (E_RNA) where: Base-Base interactions energy: -266.210 where: short stacking energy: -112.379 Base-Backbone interact. energy: -0.896 local terms energy: -127.550896 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -36.183 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: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -382.510459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.510459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.630762 (E_RNA) where: Base-Base interactions energy: -263.444 where: short stacking energy: -106.527 Base-Backbone interact. energy: -0.342 local terms energy: -118.845507 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -33.563 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: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -379.521348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.521348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.581551 (E_RNA) where: Base-Base interactions energy: -256.125 where: short stacking energy: -119.187 Base-Backbone interact. energy: -0.786 local terms energy: -122.670697 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -367.434545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.434545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.804764 (E_RNA) where: Base-Base interactions energy: -244.097 where: short stacking energy: -111.071 Base-Backbone interact. energy: -0.032 local terms energy: -123.675818 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -33.489 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: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -359.275224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.275224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.414991 (E_RNA) where: Base-Base interactions energy: -257.888 where: short stacking energy: -109.660 Base-Backbone interact. energy: -0.292 local terms energy: -101.234617 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -31.622 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -345.718838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.718838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.736201 (E_RNA) where: Base-Base interactions energy: -231.039 where: short stacking energy: -94.642 Base-Backbone interact. energy: -0.117 local terms energy: -115.579658 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -36.301 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: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -354.046373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.046373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.207224 (E_RNA) where: Base-Base interactions energy: -236.457 where: short stacking energy: -107.942 Base-Backbone interact. energy: -0.244 local terms energy: -117.505885 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -34.531 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -331.887026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.887026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.066473 (E_RNA) where: Base-Base interactions energy: -235.638 where: short stacking energy: -102.700 Base-Backbone interact. energy: -0.274 local terms energy: -96.154952 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -7.544 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -34.347 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: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -330.995477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.995477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.205397 (E_RNA) where: Base-Base interactions energy: -232.082 where: short stacking energy: -99.299 Base-Backbone interact. energy: 2.178 local terms energy: -101.300844 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -27.022 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: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -312.736459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.736459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.514012 (E_RNA) where: Base-Base interactions energy: -208.605 where: short stacking energy: -93.535 Base-Backbone interact. energy: 1.454 local terms energy: -106.363581 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -393.993010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.993010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.090405 (E_RNA) where: Base-Base interactions energy: -264.531 where: short stacking energy: -118.829 Base-Backbone interact. energy: -0.279 local terms energy: -129.280704 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -37.617 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: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -390.544053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.544053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.598381 (E_RNA) where: Base-Base interactions energy: -266.561 where: short stacking energy: -123.963 Base-Backbone interact. energy: 0.300 local terms energy: -124.337857 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -37.886 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: 141 Temperature: 1.000000 Total energy: -369.941475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.941475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.438809 (E_RNA) where: Base-Base interactions energy: -252.506 where: short stacking energy: -112.621 Base-Backbone interact. energy: -0.230 local terms energy: -117.703641 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -361.293417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.293417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.663882 (E_RNA) where: Base-Base interactions energy: -240.941 where: short stacking energy: -108.704 Base-Backbone interact. energy: -0.040 local terms energy: -120.682796 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -33.985 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: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -368.313513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.313513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.670794 (E_RNA) where: Base-Base interactions energy: -249.556 where: short stacking energy: -114.374 Base-Backbone interact. energy: -0.031 local terms energy: -119.083456 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -363.289729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.289729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.789080 (E_RNA) where: Base-Base interactions energy: -257.616 where: short stacking energy: -115.017 Base-Backbone interact. energy: -0.009 local terms energy: -106.163575 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -340.294674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.294674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.356634 (E_RNA) where: Base-Base interactions energy: -239.133 where: short stacking energy: -107.848 Base-Backbone interact. energy: -0.109 local terms energy: -101.114199 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -28.767 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: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -353.662263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.662263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.777591 (E_RNA) where: Base-Base interactions energy: -249.128 where: short stacking energy: -110.146 Base-Backbone interact. energy: 1.014 local terms energy: -105.664077 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -29.929 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -321.889154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.889154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.123988 (E_RNA) where: Base-Base interactions energy: -217.242 where: short stacking energy: -93.713 Base-Backbone interact. energy: 1.017 local terms energy: -105.898756 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -29.802 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -313.776686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.776686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.960976 (E_RNA) where: Base-Base interactions energy: -214.039 where: short stacking energy: -86.736 Base-Backbone interact. energy: -0.133 local terms energy: -99.789091 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -23.503 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: 142 Temperature: 0.900000 Total energy: -389.724862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.724862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.847418 (E_RNA) where: Base-Base interactions energy: -272.512 where: short stacking energy: -121.440 Base-Backbone interact. energy: -0.001 local terms energy: -117.334430 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -387.521019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.521019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.638777 (E_RNA) where: Base-Base interactions energy: -264.914 where: short stacking energy: -121.547 Base-Backbone interact. energy: -0.184 local terms energy: -122.540078 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -370.897754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.897754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.194318 (E_RNA) where: Base-Base interactions energy: -251.310 where: short stacking energy: -112.534 Base-Backbone interact. energy: -0.627 local terms energy: -119.257013 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -363.168764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.168764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.255566 (E_RNA) where: Base-Base interactions energy: -245.391 where: short stacking energy: -104.747 Base-Backbone interact. energy: -0.714 local terms energy: -117.150556 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -35.655 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: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -361.973343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.973343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.014941 (E_RNA) where: Base-Base interactions energy: -248.719 where: short stacking energy: -115.831 Base-Backbone interact. energy: -0.026 local terms energy: -113.269319 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -350.505259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.505259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.696169 (E_RNA) where: Base-Base interactions energy: -237.894 where: short stacking energy: -108.685 Base-Backbone interact. energy: -0.302 local terms energy: -112.500462 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -31.076 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -350.210659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.210659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.716237 (E_RNA) where: Base-Base interactions energy: -239.183 where: short stacking energy: -99.963 Base-Backbone interact. energy: -0.487 local terms energy: -111.045958 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -35.693 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -339.628807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.628807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.950451 (E_RNA) where: Base-Base interactions energy: -232.685 where: short stacking energy: -100.598 Base-Backbone interact. energy: -0.030 local terms energy: -107.235270 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -337.728521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.728521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.731309 (E_RNA) where: Base-Base interactions energy: -240.894 where: short stacking energy: -102.787 Base-Backbone interact. energy: 1.749 local terms energy: -98.586086 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -28.381 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -326.377805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.377805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.033652 (E_RNA) where: Base-Base interactions energy: -215.047 where: short stacking energy: -84.124 Base-Backbone interact. energy: -0.122 local terms energy: -111.864311 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -394.282730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.282730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.573418 (E_RNA) where: Base-Base interactions energy: -265.316 where: short stacking energy: -123.340 Base-Backbone interact. energy: -0.001 local terms energy: -129.256627 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -37.407 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: 143 Temperature: 0.950000 Total energy: -387.217730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.217730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.412363 (E_RNA) where: Base-Base interactions energy: -261.924 where: short stacking energy: -119.120 Base-Backbone interact. energy: -0.016 local terms energy: -125.472443 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -377.740510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.740510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.903612 (E_RNA) where: Base-Base interactions energy: -254.079 where: short stacking energy: -116.138 Base-Backbone interact. energy: -0.058 local terms energy: -123.766303 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -37.433 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: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -370.801128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.801128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.941085 (E_RNA) where: Base-Base interactions energy: -258.836 where: short stacking energy: -114.913 Base-Backbone interact. energy: -0.214 local terms energy: -111.891600 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -31.741 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: 143 Temperature: 1.100000 Total energy: -362.983995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.983995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.173803 (E_RNA) where: Base-Base interactions energy: -255.022 where: short stacking energy: -109.842 Base-Backbone interact. energy: -0.727 local terms energy: -107.425210 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -34.941 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: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -365.968102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.968102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.315666 (E_RNA) where: Base-Base interactions energy: -251.666 where: short stacking energy: -110.274 Base-Backbone interact. energy: -0.317 local terms energy: -114.332578 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -350.524935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.524935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.600777 (E_RNA) where: Base-Base interactions energy: -248.399 where: short stacking energy: -104.041 Base-Backbone interact. energy: -0.295 local terms energy: -101.906492 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -31.097 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: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -340.598741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.598741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.931435 (E_RNA) where: Base-Base interactions energy: -229.590 where: short stacking energy: -109.185 Base-Backbone interact. energy: -0.595 local terms energy: -110.746089 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -32.715 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -330.305003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.305003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.555207 (E_RNA) where: Base-Base interactions energy: -218.697 where: short stacking energy: -94.379 Base-Backbone interact. energy: -0.220 local terms energy: -111.638239 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -30.049 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: 143 Temperature: 1.350000 Total energy: -319.731968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.731968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.746487 (E_RNA) where: Base-Base interactions energy: -214.035 where: short stacking energy: -95.973 Base-Backbone interact. energy: -0.009 local terms energy: -106.702275 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -391.550432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.550432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.805771 (E_RNA) where: Base-Base interactions energy: -261.807 where: short stacking energy: -113.637 Base-Backbone interact. energy: -0.005 local terms energy: -129.993273 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -390.776108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.776108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.783255 (E_RNA) where: Base-Base interactions energy: -266.461 where: short stacking energy: -124.120 Base-Backbone interact. energy: -0.534 local terms energy: -123.788399 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -382.002827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.002827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.188093 (E_RNA) where: Base-Base interactions energy: -267.022 where: short stacking energy: -122.717 Base-Backbone interact. energy: -0.091 local terms energy: -115.075142 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -370.953678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.953678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.973718 (E_RNA) where: Base-Base interactions energy: -248.258 where: short stacking energy: -110.767 Base-Backbone interact. energy: -0.039 local terms energy: -122.676601 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -360.607043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.607043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.978873 (E_RNA) where: Base-Base interactions energy: -248.725 where: short stacking energy: -105.897 Base-Backbone interact. energy: -0.564 local terms energy: -111.688989 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -33.480 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: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -354.167791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.167791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.256808 (E_RNA) where: Base-Base interactions energy: -242.596 where: short stacking energy: -105.609 Base-Backbone interact. energy: -0.019 local terms energy: -111.641604 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -357.639486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.639486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.044898 (E_RNA) where: Base-Base interactions energy: -244.603 where: short stacking energy: -109.226 Base-Backbone interact. energy: -0.481 local terms energy: -112.960062 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -32.279 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -358.667671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.667671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.069406 (E_RNA) where: Base-Base interactions energy: -252.163 where: short stacking energy: -114.705 Base-Backbone interact. energy: -0.716 local terms energy: -106.190529 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -37.239 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: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -338.484293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.484293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.547786 (E_RNA) where: Base-Base interactions energy: -234.444 where: short stacking energy: -101.166 Base-Backbone interact. energy: 3.105 local terms energy: -107.208882 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -30.756 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -317.437045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.437045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.107915 (E_RNA) where: Base-Base interactions energy: -219.789 where: short stacking energy: -99.123 Base-Backbone interact. energy: -0.652 local terms energy: -97.666810 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -28.886 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -399.096116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.096116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.423794 (E_RNA) where: Base-Base interactions energy: -273.858 where: short stacking energy: -125.001 Base-Backbone interact. energy: -0.003 local terms energy: -125.562267 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -389.487450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.487450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.585753 (E_RNA) where: Base-Base interactions energy: -260.223 where: short stacking energy: -117.804 Base-Backbone interact. energy: -0.254 local terms energy: -129.108741 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -36.481 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: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -375.326941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.326941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.548414 (E_RNA) where: Base-Base interactions energy: -266.189 where: short stacking energy: -115.351 Base-Backbone interact. energy: -0.083 local terms energy: -109.275949 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -36.667 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: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -373.344180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.344180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.490324 (E_RNA) where: Base-Base interactions energy: -254.790 where: short stacking energy: -114.969 Base-Backbone interact. energy: -0.233 local terms energy: -118.466942 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -359.619740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.619740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.139713 (E_RNA) where: Base-Base interactions energy: -247.086 where: short stacking energy: -110.383 Base-Backbone interact. energy: -0.697 local terms energy: -112.357069 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -366.033487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.033487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.199577 (E_RNA) where: Base-Base interactions energy: -255.107 where: short stacking energy: -111.471 Base-Backbone interact. energy: -0.578 local terms energy: -110.514761 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -12.796 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -35.252 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: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -347.272197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.272197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.732616 (E_RNA) where: Base-Base interactions energy: -233.627 where: short stacking energy: -104.812 Base-Backbone interact. energy: -0.021 local terms energy: -114.085040 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -346.771303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.771303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.536718 (E_RNA) where: Base-Base interactions energy: -230.879 where: short stacking energy: -102.346 Base-Backbone interact. energy: -0.232 local terms energy: -116.425292 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -34.221 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -342.695787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.695787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.245403 (E_RNA) where: Base-Base interactions energy: -239.835 where: short stacking energy: -107.597 Base-Backbone interact. energy: -0.105 local terms energy: -103.305110 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -33.157 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: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -313.293322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.293322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.573724 (E_RNA) where: Base-Base interactions energy: -220.555 where: short stacking energy: -93.920 Base-Backbone interact. energy: -0.209 local terms energy: -92.810053 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -25.840 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: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -393.362753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.362753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.394792 (E_RNA) where: Base-Base interactions energy: -268.322 where: short stacking energy: -123.422 Base-Backbone interact. energy: 2.002 local terms energy: -127.074822 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -34.596 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -389.634674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.634674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.862387 (E_RNA) where: Base-Base interactions energy: -267.683 where: short stacking energy: -112.814 Base-Backbone interact. energy: -0.026 local terms energy: -122.152659 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -381.969195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.969195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.094196 (E_RNA) where: Base-Base interactions energy: -264.514 where: short stacking energy: -118.594 Base-Backbone interact. energy: -0.066 local terms energy: -117.513848 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -363.685637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.685637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.808763 (E_RNA) where: Base-Base interactions energy: -243.170 where: short stacking energy: -105.535 Base-Backbone interact. energy: -0.304 local terms energy: -120.335459 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -358.657666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.657666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.024442 (E_RNA) where: Base-Base interactions energy: -244.426 where: short stacking energy: -106.419 Base-Backbone interact. energy: -0.189 local terms energy: -114.409547 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -31.046 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: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -356.132236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.132236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.181823 (E_RNA) where: Base-Base interactions energy: -241.131 where: short stacking energy: -111.407 Base-Backbone interact. energy: -0.064 local terms energy: -114.987272 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -34.872 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -342.277578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.277578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.506337 (E_RNA) where: Base-Base interactions energy: -237.374 where: short stacking energy: -101.018 Base-Backbone interact. energy: -0.237 local terms energy: -104.896102 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -29.627 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: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -335.324455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.324455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.431602 (E_RNA) where: Base-Base interactions energy: -229.896 where: short stacking energy: -96.755 Base-Backbone interact. energy: -0.193 local terms energy: -105.342611 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -32.931 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: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -337.632772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.632772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.349777 (E_RNA) where: Base-Base interactions energy: -230.334 where: short stacking energy: -111.457 Base-Backbone interact. energy: -0.113 local terms energy: -107.903188 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -319.768576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.768576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.276166 (E_RNA) where: Base-Base interactions energy: -219.883 where: short stacking energy: -94.133 Base-Backbone interact. energy: -0.171 local terms energy: -100.222043 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -389.251309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.251309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.502905 (E_RNA) where: Base-Base interactions energy: -270.215 where: short stacking energy: -120.647 Base-Backbone interact. energy: -0.267 local terms energy: -119.020796 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -34.165 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: 147 Temperature: 0.950000 Total energy: -380.593453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.593453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.756967 (E_RNA) where: Base-Base interactions energy: -253.437 where: short stacking energy: -113.925 Base-Backbone interact. energy: -0.418 local terms energy: -126.901681 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -36.372 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: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -375.242417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.242417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.416673 (E_RNA) where: Base-Base interactions energy: -259.268 where: short stacking energy: -119.828 Base-Backbone interact. energy: -0.313 local terms energy: -115.835689 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -36.047 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: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -362.379799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.379799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.486567 (E_RNA) where: Base-Base interactions energy: -249.139 where: short stacking energy: -108.861 Base-Backbone interact. energy: -0.272 local terms energy: -113.075132 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -28.373 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: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -381.353627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.353627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.535727 (E_RNA) where: Base-Base interactions energy: -259.762 where: short stacking energy: -120.792 Base-Backbone interact. energy: -0.051 local terms energy: -121.721818 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -360.822795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.822795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.030538 (E_RNA) where: Base-Base interactions energy: -247.221 where: short stacking energy: -115.519 Base-Backbone interact. energy: -0.049 local terms energy: -113.760491 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -350.211584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.211584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.367126 (E_RNA) where: Base-Base interactions energy: -230.084 where: short stacking energy: -95.104 Base-Backbone interact. energy: -0.008 local terms energy: -120.275845 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -32.211 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: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -331.417489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.417489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.525482 (E_RNA) where: Base-Base interactions energy: -223.691 where: short stacking energy: -92.190 Base-Backbone interact. energy: -0.107 local terms energy: -107.727826 where: bonds (distance) C4'-P energy: -12.154 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -28.173 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -338.120292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.120292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.373614 (E_RNA) where: Base-Base interactions energy: -229.110 where: short stacking energy: -101.429 Base-Backbone interact. energy: -0.282 local terms energy: -108.980868 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -30.570 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -331.452517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.452517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.078894 (E_RNA) where: Base-Base interactions energy: -218.113 where: short stacking energy: -97.973 Base-Backbone interact. energy: -0.323 local terms energy: -113.642579 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -399.710847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.710847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.710847 (E_RNA) where: Base-Base interactions energy: -271.858 where: short stacking energy: -122.707 Base-Backbone interact. energy: -0.648 local terms energy: -127.204092 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -390.515546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.515546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.667388 (E_RNA) where: Base-Base interactions energy: -268.068 where: short stacking energy: -127.940 Base-Backbone interact. energy: -0.282 local terms energy: -122.317039 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -37.644 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: 148 Temperature: 1.000000 Total energy: -383.802183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.802183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.896500 (E_RNA) where: Base-Base interactions energy: -260.740 where: short stacking energy: -112.534 Base-Backbone interact. energy: -0.105 local terms energy: -123.051640 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -32.696 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -378.248666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.248666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.574443 (E_RNA) where: Base-Base interactions energy: -257.883 where: short stacking energy: -116.409 Base-Backbone interact. energy: -0.064 local terms energy: -120.627650 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -36.225 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: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -366.561331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.561331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.897686 (E_RNA) where: Base-Base interactions energy: -249.574 where: short stacking energy: -115.734 Base-Backbone interact. energy: -0.000 local terms energy: -117.323207 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -36.700 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: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -360.802570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.802570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.950840 (E_RNA) where: Base-Base interactions energy: -238.266 where: short stacking energy: -107.818 Base-Backbone interact. energy: -0.161 local terms energy: -122.523669 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -36.479 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: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -342.235123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.235123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.306958 (E_RNA) where: Base-Base interactions energy: -238.623 where: short stacking energy: -108.833 Base-Backbone interact. energy: -0.062 local terms energy: -103.622143 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -9.111 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -30.745 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -333.392245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.392245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.474009 (E_RNA) where: Base-Base interactions energy: -227.395 where: short stacking energy: -96.045 Base-Backbone interact. energy: -0.088 local terms energy: -105.991051 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -27.946 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -338.011481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.011481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.267795 (E_RNA) where: Base-Base interactions energy: -235.803 where: short stacking energy: -104.247 Base-Backbone interact. energy: -0.018 local terms energy: -102.446138 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -30.139 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -317.140120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.140120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.274212 (E_RNA) where: Base-Base interactions energy: -209.140 where: short stacking energy: -84.989 Base-Backbone interact. energy: 0.209 local terms energy: -108.342973 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -28.240 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -394.944477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.944477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.106349 (E_RNA) where: Base-Base interactions energy: -266.212 where: short stacking energy: -120.423 Base-Backbone interact. energy: -0.706 local terms energy: -128.187836 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -385.237607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.237607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.802489 (E_RNA) where: Base-Base interactions energy: -256.377 where: short stacking energy: -121.152 Base-Backbone interact. energy: -0.066 local terms energy: -129.359937 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -377.561951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.561951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.865963 (E_RNA) where: Base-Base interactions energy: -259.715 where: short stacking energy: -108.512 Base-Backbone interact. energy: -0.994 local terms energy: -117.156999 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -36.982 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: 149 Temperature: 1.050000 Total energy: -384.305462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.305462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.442253 (E_RNA) where: Base-Base interactions energy: -263.072 where: short stacking energy: -112.754 Base-Backbone interact. energy: -0.680 local terms energy: -120.690569 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -368.199710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.199710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.583385 (E_RNA) where: Base-Base interactions energy: -249.175 where: short stacking energy: -110.166 Base-Backbone interact. energy: -0.275 local terms energy: -119.133344 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -352.731164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.731164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.897894 (E_RNA) where: Base-Base interactions energy: -239.826 where: short stacking energy: -104.116 Base-Backbone interact. energy: -0.687 local terms energy: -112.384726 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -31.206 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -360.603403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.603403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.110435 (E_RNA) where: Base-Base interactions energy: -249.096 where: short stacking energy: -112.076 Base-Backbone interact. energy: -0.288 local terms energy: -111.726624 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -29.746 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -327.773916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.773916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.067206 (E_RNA) where: Base-Base interactions energy: -224.380 where: short stacking energy: -95.955 Base-Backbone interact. energy: -0.196 local terms energy: -103.491630 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -27.459 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: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -329.630086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.630086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.958455 (E_RNA) where: Base-Base interactions energy: -233.986 where: short stacking energy: -97.799 Base-Backbone interact. energy: -0.019 local terms energy: -95.953508 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -334.108286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.108286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.040043 (E_RNA) where: Base-Base interactions energy: -233.412 where: short stacking energy: -97.299 Base-Backbone interact. energy: 0.353 local terms energy: -101.981074 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -398.583511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.583511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.686855 (E_RNA) where: Base-Base interactions energy: -276.106 where: short stacking energy: -125.188 Base-Backbone interact. energy: -0.001 local terms energy: -122.580202 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -35.509 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: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -393.386432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.386432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.454365 (E_RNA) where: Base-Base interactions energy: -271.346 where: short stacking energy: -118.715 Base-Backbone interact. energy: -0.221 local terms energy: -121.887154 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -37.121 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: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -372.928663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.928663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.044704 (E_RNA) where: Base-Base interactions energy: -243.855 where: short stacking energy: -103.135 Base-Backbone interact. energy: -0.036 local terms energy: -129.153581 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -366.360834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.360834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.360834 (E_RNA) where: Base-Base interactions energy: -249.805 where: short stacking energy: -112.713 Base-Backbone interact. energy: -0.001 local terms energy: -116.554183 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -358.213687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.213687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.344197 (E_RNA) where: Base-Base interactions energy: -244.500 where: short stacking energy: -112.332 Base-Backbone interact. energy: -0.053 local terms energy: -113.790849 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -35.413 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -346.737807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.737807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.117978 (E_RNA) where: Base-Base interactions energy: -237.533 where: short stacking energy: -91.032 Base-Backbone interact. energy: -0.145 local terms energy: -109.440640 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -33.603 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -350.134755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.134755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.194812 (E_RNA) where: Base-Base interactions energy: -246.414 where: short stacking energy: -106.037 Base-Backbone interact. energy: -0.003 local terms energy: -103.777946 where: bonds (distance) C4'-P energy: -10.271 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -339.008981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.008981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.099092 (E_RNA) where: Base-Base interactions energy: -236.744 where: short stacking energy: -97.100 Base-Backbone interact. energy: -0.326 local terms energy: -102.028966 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -29.089 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -339.484539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.484539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.678566 (E_RNA) where: Base-Base interactions energy: -239.980 where: short stacking energy: -106.588 Base-Backbone interact. energy: 1.650 local terms energy: -101.348879 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -33.180 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -317.950316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.950316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.463992 (E_RNA) where: Base-Base interactions energy: -216.489 where: short stacking energy: -89.073 Base-Backbone interact. energy: -0.051 local terms energy: -101.924337 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -390.690985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.690985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.884934 (E_RNA) where: Base-Base interactions energy: -257.928 where: short stacking energy: -120.031 Base-Backbone interact. energy: -0.066 local terms energy: -132.891607 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -377.622867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.622867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.829968 (E_RNA) where: Base-Base interactions energy: -250.964 where: short stacking energy: -114.342 Base-Backbone interact. energy: -0.136 local terms energy: -126.729196 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -388.214885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.214885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.512101 (E_RNA) where: Base-Base interactions energy: -260.316 where: short stacking energy: -120.216 Base-Backbone interact. energy: 0.072 local terms energy: -128.268241 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -368.112769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.112769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.231188 (E_RNA) where: Base-Base interactions energy: -248.825 where: short stacking energy: -103.553 Base-Backbone interact. energy: -0.003 local terms energy: -119.403904 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -33.939 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: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -366.807747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.807747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.034255 (E_RNA) where: Base-Base interactions energy: -253.088 where: short stacking energy: -105.421 Base-Backbone interact. energy: -0.051 local terms energy: -113.895513 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -33.100 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: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -362.578788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.578788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.886971 (E_RNA) where: Base-Base interactions energy: -244.020 where: short stacking energy: -108.016 Base-Backbone interact. energy: -0.010 local terms energy: -118.856166 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -359.297716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.297716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.385705 (E_RNA) where: Base-Base interactions energy: -255.147 where: short stacking energy: -110.602 Base-Backbone interact. energy: -0.412 local terms energy: -103.827202 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -342.428435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.428435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.921252 (E_RNA) where: Base-Base interactions energy: -228.902 where: short stacking energy: -105.579 Base-Backbone interact. energy: 0.266 local terms energy: -114.285086 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -341.940343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.940343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.185405 (E_RNA) where: Base-Base interactions energy: -238.365 where: short stacking energy: -101.464 Base-Backbone interact. energy: -0.159 local terms energy: -103.661177 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -320.657039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.657039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.087124 (E_RNA) where: Base-Base interactions energy: -225.265 where: short stacking energy: -106.867 Base-Backbone interact. energy: -0.094 local terms energy: -95.727597 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -29.790 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: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -390.835024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.835024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.980201 (E_RNA) where: Base-Base interactions energy: -263.956 where: short stacking energy: -124.979 Base-Backbone interact. energy: -0.007 local terms energy: -127.017059 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -375.905886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.905886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.360794 (E_RNA) where: Base-Base interactions energy: -263.357 where: short stacking energy: -117.844 Base-Backbone interact. energy: -0.731 local terms energy: -112.272992 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -32.852 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -362.135439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.135439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.372099 (E_RNA) where: Base-Base interactions energy: -247.430 where: short stacking energy: -105.234 Base-Backbone interact. energy: -0.787 local terms energy: -114.155510 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -30.633 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: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -364.998603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.998603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.171696 (E_RNA) where: Base-Base interactions energy: -248.983 where: short stacking energy: -106.496 Base-Backbone interact. energy: -0.127 local terms energy: -116.061823 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -364.483229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.483229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.782863 (E_RNA) where: Base-Base interactions energy: -254.813 where: short stacking energy: -113.417 Base-Backbone interact. energy: -0.016 local terms energy: -109.953500 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -34.891 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: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -352.137563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.137563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.237474 (E_RNA) where: Base-Base interactions energy: -233.504 where: short stacking energy: -102.214 Base-Backbone interact. energy: -0.476 local terms energy: -118.257367 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -33.958 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -353.557619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.557619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.557619 (E_RNA) where: Base-Base interactions energy: -244.598 where: short stacking energy: -111.131 Base-Backbone interact. energy: 0.831 local terms energy: -109.790845 where: bonds (distance) C4'-P energy: -11.057 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -350.142934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.142934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.448082 (E_RNA) where: Base-Base interactions energy: -249.345 where: short stacking energy: -107.297 Base-Backbone interact. energy: -0.038 local terms energy: -101.064564 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -32.443 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: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -325.550603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.550603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.022223 (E_RNA) where: Base-Base interactions energy: -226.882 where: short stacking energy: -106.835 Base-Backbone interact. energy: -0.261 local terms energy: -98.879406 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -30.327 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -304.236392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.236392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.477881 (E_RNA) where: Base-Base interactions energy: -213.653 where: short stacking energy: -95.116 Base-Backbone interact. energy: -0.129 local terms energy: -90.695530 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -8.087 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -388.099136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.099136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.219568 (E_RNA) where: Base-Base interactions energy: -259.861 where: short stacking energy: -117.442 Base-Backbone interact. energy: 0.230 local terms energy: -128.588053 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -378.353089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.353089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.659026 (E_RNA) where: Base-Base interactions energy: -260.237 where: short stacking energy: -118.593 Base-Backbone interact. energy: -0.034 local terms energy: -118.387885 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -381.749829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.749829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.144168 (E_RNA) where: Base-Base interactions energy: -259.314 where: short stacking energy: -110.647 Base-Backbone interact. energy: -0.009 local terms energy: -122.820890 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -33.905 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: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -373.501277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.501277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.520716 (E_RNA) where: Base-Base interactions energy: -263.194 where: short stacking energy: -108.605 Base-Backbone interact. energy: -0.205 local terms energy: -110.121460 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -31.017 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -369.302679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.302679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.555077 (E_RNA) where: Base-Base interactions energy: -246.987 where: short stacking energy: -111.833 Base-Backbone interact. energy: -0.233 local terms energy: -122.335335 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -362.570527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.570527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.695826 (E_RNA) where: Base-Base interactions energy: -242.268 where: short stacking energy: -109.153 Base-Backbone interact. energy: -0.090 local terms energy: -120.338606 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -37.286 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: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -347.990594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.990594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.091652 (E_RNA) where: Base-Base interactions energy: -238.990 where: short stacking energy: -106.118 Base-Backbone interact. energy: -0.509 local terms energy: -108.592485 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -32.272 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: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -337.055733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.055733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.234004 (E_RNA) where: Base-Base interactions energy: -225.465 where: short stacking energy: -90.741 Base-Backbone interact. energy: -0.091 local terms energy: -111.678286 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -28.225 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -333.454791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.454791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.264409 (E_RNA) where: Base-Base interactions energy: -228.493 where: short stacking energy: -92.946 Base-Backbone interact. energy: 1.400 local terms energy: -107.170710 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -33.150 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: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -304.712356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.712356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.981418 (E_RNA) where: Base-Base interactions energy: -215.915 where: short stacking energy: -95.257 Base-Backbone interact. energy: -0.137 local terms energy: -88.929436 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -9.452 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -29.600 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: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -396.147102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.147102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.240977 (E_RNA) where: Base-Base interactions energy: -266.202 where: short stacking energy: -125.312 Base-Backbone interact. energy: -0.078 local terms energy: -129.961019 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -390.233910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.233910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.235482 (E_RNA) where: Base-Base interactions energy: -260.956 where: short stacking energy: -113.245 Base-Backbone interact. energy: -0.003 local terms energy: -129.276715 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -385.268345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.268345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.496151 (E_RNA) where: Base-Base interactions energy: -254.367 where: short stacking energy: -115.427 Base-Backbone interact. energy: -0.299 local terms energy: -130.830163 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -375.650205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.650205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.895817 (E_RNA) where: Base-Base interactions energy: -255.438 where: short stacking energy: -114.384 Base-Backbone interact. energy: -0.299 local terms energy: -120.158635 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -35.883 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: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -362.658697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.658697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.191849 (E_RNA) where: Base-Base interactions energy: -248.460 where: short stacking energy: -110.131 Base-Backbone interact. energy: -1.193 local terms energy: -113.538498 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -36.075 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: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -365.120756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.120756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.537602 (E_RNA) where: Base-Base interactions energy: -246.874 where: short stacking energy: -113.794 Base-Backbone interact. energy: 0.443 local terms energy: -119.106376 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -33.218 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -343.825938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.825938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.131014 (E_RNA) where: Base-Base interactions energy: -232.638 where: short stacking energy: -99.592 Base-Backbone interact. energy: -0.006 local terms energy: -111.487233 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -31.579 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: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -341.435130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.435130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.062700 (E_RNA) where: Base-Base interactions energy: -242.147 where: short stacking energy: -100.243 Base-Backbone interact. energy: -0.115 local terms energy: -99.800993 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -31.682 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: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -322.054832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.054832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.202916 (E_RNA) where: Base-Base interactions energy: -227.728 where: short stacking energy: -103.057 Base-Backbone interact. energy: -0.774 local terms energy: -93.700661 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -11.585 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -29.820 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -290.274527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.274527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.537855 (E_RNA) where: Base-Base interactions energy: -213.865 where: short stacking energy: -91.366 Base-Backbone interact. energy: -0.973 local terms energy: -76.700168 where: bonds (distance) C4'-P energy: -10.621 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -25.953 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -395.369793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.369793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.415969 (E_RNA) where: Base-Base interactions energy: -270.658 where: short stacking energy: -125.029 Base-Backbone interact. energy: -0.020 local terms energy: -124.738320 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -37.078 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: 155 Temperature: 0.950000 Total energy: -384.468327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.468327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.670850 (E_RNA) where: Base-Base interactions energy: -260.588 where: short stacking energy: -118.010 Base-Backbone interact. energy: -0.829 local terms energy: -123.253561 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -33.735 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -381.806939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.806939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.850637 (E_RNA) where: Base-Base interactions energy: -261.393 where: short stacking energy: -117.900 Base-Backbone interact. energy: -0.351 local terms energy: -120.106560 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -362.723719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.723719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.869009 (E_RNA) where: Base-Base interactions energy: -252.143 where: short stacking energy: -110.568 Base-Backbone interact. energy: -0.521 local terms energy: -110.204978 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -32.847 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: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -363.753601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.753601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.041147 (E_RNA) where: Base-Base interactions energy: -248.669 where: short stacking energy: -110.405 Base-Backbone interact. energy: -0.118 local terms energy: -115.253508 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -30.303 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: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -356.247348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.247348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.412529 (E_RNA) where: Base-Base interactions energy: -243.811 where: short stacking energy: -106.062 Base-Backbone interact. energy: -0.250 local terms energy: -112.351273 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -31.791 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: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -351.041634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.041634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.124022 (E_RNA) where: Base-Base interactions energy: -241.927 where: short stacking energy: -101.833 Base-Backbone interact. energy: 0.565 local terms energy: -109.762326 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -32.176 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: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -336.364141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.364141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.481537 (E_RNA) where: Base-Base interactions energy: -233.251 where: short stacking energy: -101.001 Base-Backbone interact. energy: -0.023 local terms energy: -103.206884 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -9.459 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -28.906 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: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -338.467957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.467957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.704543 (E_RNA) where: Base-Base interactions energy: -229.490 where: short stacking energy: -100.923 Base-Backbone interact. energy: -0.433 local terms energy: -108.781846 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -29.250 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -309.199738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.199738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.617643 (E_RNA) where: Base-Base interactions energy: -212.584 where: short stacking energy: -93.732 Base-Backbone interact. energy: -0.004 local terms energy: -97.030362 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -10.520 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -32.113 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -390.144192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.144192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.185632 (E_RNA) where: Base-Base interactions energy: -262.202 where: short stacking energy: -119.187 Base-Backbone interact. energy: -1.024 local terms energy: -126.960298 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -374.555567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.555567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.782061 (E_RNA) where: Base-Base interactions energy: -250.437 where: short stacking energy: -113.978 Base-Backbone interact. energy: -0.680 local terms energy: -123.665689 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -32.953 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -370.692544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.692544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.738625 (E_RNA) where: Base-Base interactions energy: -264.157 where: short stacking energy: -120.855 Base-Backbone interact. energy: -0.452 local terms energy: -106.128989 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -33.201 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -373.186007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.186007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.403162 (E_RNA) where: Base-Base interactions energy: -259.440 where: short stacking energy: -112.822 Base-Backbone interact. energy: 0.215 local terms energy: -114.177870 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -34.019 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: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -358.818372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.818372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.934494 (E_RNA) where: Base-Base interactions energy: -247.693 where: short stacking energy: -104.612 Base-Backbone interact. energy: -0.686 local terms energy: -110.555099 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -349.355340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.355340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.675895 (E_RNA) where: Base-Base interactions energy: -250.628 where: short stacking energy: -105.704 Base-Backbone interact. energy: -0.008 local terms energy: -99.040163 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -31.901 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -365.021412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.021412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.187681 (E_RNA) where: Base-Base interactions energy: -254.588 where: short stacking energy: -118.957 Base-Backbone interact. energy: -0.009 local terms energy: -110.590475 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -34.450 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: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -335.386335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.386335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.565834 (E_RNA) where: Base-Base interactions energy: -227.191 where: short stacking energy: -96.706 Base-Backbone interact. energy: -0.004 local terms energy: -108.371196 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -31.642 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -312.498906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.498906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.503187 (E_RNA) where: Base-Base interactions energy: -217.329 where: short stacking energy: -85.557 Base-Backbone interact. energy: -0.138 local terms energy: -95.036878 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -22.220 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -276.269117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.269117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.102747 (E_RNA) where: Base-Base interactions energy: -175.036 where: short stacking energy: -72.854 Base-Backbone interact. energy: -0.047 local terms energy: -105.018965 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -27.624 Dist. restrs. and SS energy: 3.834 (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: 157 Temperature: 0.900000 Total energy: -389.946783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.946783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.398820 (E_RNA) where: Base-Base interactions energy: -269.416 where: short stacking energy: -117.485 Base-Backbone interact. energy: 1.268 local terms energy: -122.250556 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -36.321 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: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -383.627744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.627744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.748906 (E_RNA) where: Base-Base interactions energy: -266.065 where: short stacking energy: -113.653 Base-Backbone interact. energy: -0.015 local terms energy: -117.669150 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -34.412 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: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -374.321936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.321936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.468325 (E_RNA) where: Base-Base interactions energy: -249.979 where: short stacking energy: -112.203 Base-Backbone interact. energy: -0.040 local terms energy: -124.449998 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -30.447 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: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -363.570711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.570711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.947282 (E_RNA) where: Base-Base interactions energy: -243.482 where: short stacking energy: -108.662 Base-Backbone interact. energy: -0.131 local terms energy: -120.333666 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -359.893048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.893048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.903021 (E_RNA) where: Base-Base interactions energy: -241.253 where: short stacking energy: -103.563 Base-Backbone interact. energy: -0.006 local terms energy: -118.644160 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -31.525 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -369.641474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.641474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.968711 (E_RNA) where: Base-Base interactions energy: -264.992 where: short stacking energy: -112.806 Base-Backbone interact. energy: -0.809 local terms energy: -104.167989 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -358.867079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.867079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.692654 (E_RNA) where: Base-Base interactions energy: -246.453 where: short stacking energy: -108.746 Base-Backbone interact. energy: -0.036 local terms energy: -113.203535 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -33.292 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -328.258865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.258865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.504765 (E_RNA) where: Base-Base interactions energy: -233.557 where: short stacking energy: -106.826 Base-Backbone interact. energy: -0.054 local terms energy: -94.893489 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -3.192 tors. eta vs tors. theta energy: -30.906 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -339.447987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.447987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.596380 (E_RNA) where: Base-Base interactions energy: -231.197 where: short stacking energy: -107.926 Base-Backbone interact. energy: -0.022 local terms energy: -108.376575 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -314.521107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.521107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.613852 (E_RNA) where: Base-Base interactions energy: -218.973 where: short stacking energy: -90.105 Base-Backbone interact. energy: -0.197 local terms energy: -95.443192 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -26.871 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -399.138455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.138455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.290466 (E_RNA) where: Base-Base interactions energy: -275.909 where: short stacking energy: -126.501 Base-Backbone interact. energy: -0.038 local terms energy: -123.343691 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -375.808446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.808446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.260245 (E_RNA) where: Base-Base interactions energy: -251.120 where: short stacking energy: -106.822 Base-Backbone interact. energy: -0.756 local terms energy: -124.384806 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -34.758 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -376.887036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.887036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.105880 (E_RNA) where: Base-Base interactions energy: -252.377 where: short stacking energy: -110.177 Base-Backbone interact. energy: -0.095 local terms energy: -124.633425 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -363.289879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.289879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.396675 (E_RNA) where: Base-Base interactions energy: -237.629 where: short stacking energy: -102.334 Base-Backbone interact. energy: -1.108 local terms energy: -124.659528 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -33.533 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: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -363.854223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.854223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.118786 (E_RNA) where: Base-Base interactions energy: -246.175 where: short stacking energy: -105.101 Base-Backbone interact. energy: -0.593 local terms energy: -117.350053 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -357.430362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.430362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.612289 (E_RNA) where: Base-Base interactions energy: -239.707 where: short stacking energy: -108.826 Base-Backbone interact. energy: -0.026 local terms energy: -117.879346 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -353.629289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.629289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.878733 (E_RNA) where: Base-Base interactions energy: -237.960 where: short stacking energy: -100.628 Base-Backbone interact. energy: -0.168 local terms energy: -115.750277 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -31.163 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -347.164816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.164816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.379043 (E_RNA) where: Base-Base interactions energy: -236.451 where: short stacking energy: -107.097 Base-Backbone interact. energy: -0.297 local terms energy: -110.630647 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -334.753714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.753714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.294418 (E_RNA) where: Base-Base interactions energy: -231.826 where: short stacking energy: -98.321 Base-Backbone interact. energy: -0.200 local terms energy: -103.268636 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -31.396 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: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -337.300631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.300631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.379292 (E_RNA) where: Base-Base interactions energy: -231.873 where: short stacking energy: -102.998 Base-Backbone interact. energy: -0.026 local terms energy: -105.480178 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -33.052 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -400.825060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.825060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.872004 (E_RNA) where: Base-Base interactions energy: -277.446 where: short stacking energy: -132.216 Base-Backbone interact. energy: -0.806 local terms energy: -122.619938 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -38.862 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: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -386.018535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.018535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.282344 (E_RNA) where: Base-Base interactions energy: -264.405 where: short stacking energy: -115.772 Base-Backbone interact. energy: -0.096 local terms energy: -121.781351 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -35.491 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -373.347202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.347202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.518884 (E_RNA) where: Base-Base interactions energy: -255.779 where: short stacking energy: -107.276 Base-Backbone interact. energy: -0.201 local terms energy: -117.538449 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -36.337 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: 159 Temperature: 1.050000 Total energy: -379.626134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.626134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.639216 (E_RNA) where: Base-Base interactions energy: -256.219 where: short stacking energy: -126.492 Base-Backbone interact. energy: -0.063 local terms energy: -123.356641 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -39.195 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: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -365.829436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.829436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.954183 (E_RNA) where: Base-Base interactions energy: -252.333 where: short stacking energy: -114.312 Base-Backbone interact. energy: -0.367 local terms energy: -113.254264 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -351.440145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.440145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.608585 (E_RNA) where: Base-Base interactions energy: -236.161 where: short stacking energy: -104.145 Base-Backbone interact. energy: -0.034 local terms energy: -115.413811 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -35.845 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: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -338.894999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.894999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.021571 (E_RNA) where: Base-Base interactions energy: -234.750 where: short stacking energy: -92.340 Base-Backbone interact. energy: -0.961 local terms energy: -103.310996 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -31.342 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -347.654135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.654135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.341874 (E_RNA) where: Base-Base interactions energy: -235.166 where: short stacking energy: -105.007 Base-Backbone interact. energy: -1.522 local terms energy: -111.654067 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -326.799690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.799690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.861992 (E_RNA) where: Base-Base interactions energy: -217.847 where: short stacking energy: -98.333 Base-Backbone interact. energy: 0.393 local terms energy: -109.408501 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -32.896 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -326.046130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.046130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.771780 (E_RNA) where: Base-Base interactions energy: -227.204 where: short stacking energy: -94.811 Base-Backbone interact. energy: -0.235 local terms energy: -99.332521 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -31.749 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -397.465417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.465417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.529701 (E_RNA) where: Base-Base interactions energy: -272.570 where: short stacking energy: -129.418 Base-Backbone interact. energy: -0.009 local terms energy: -124.950793 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -377.591121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.591121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.745684 (E_RNA) where: Base-Base interactions energy: -256.941 where: short stacking energy: -113.691 Base-Backbone interact. energy: -0.267 local terms energy: -120.536899 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -31.883 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: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -374.255472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.255472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.457981 (E_RNA) where: Base-Base interactions energy: -251.939 where: short stacking energy: -113.645 Base-Backbone interact. energy: 0.931 local terms energy: -123.450390 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -375.243472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.243472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.319374 (E_RNA) where: Base-Base interactions energy: -260.109 where: short stacking energy: -110.057 Base-Backbone interact. energy: 1.431 local terms energy: -116.640739 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -35.757 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: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -366.444575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.444575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.544525 (E_RNA) where: Base-Base interactions energy: -250.590 where: short stacking energy: -110.836 Base-Backbone interact. energy: -0.057 local terms energy: -115.898139 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -348.365417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.365417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.380421 (E_RNA) where: Base-Base interactions energy: -239.564 where: short stacking energy: -111.099 Base-Backbone interact. energy: -0.363 local terms energy: -108.454209 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -33.364 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: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -344.704746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.704746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.728127 (E_RNA) where: Base-Base interactions energy: -240.713 where: short stacking energy: -98.830 Base-Backbone interact. energy: -0.045 local terms energy: -103.970068 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -25.825 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -340.924456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.924456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.006259 (E_RNA) where: Base-Base interactions energy: -225.379 where: short stacking energy: -94.896 Base-Backbone interact. energy: -1.355 local terms energy: -114.271911 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -32.968 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -332.386098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.386098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.849246 (E_RNA) where: Base-Base interactions energy: -223.333 where: short stacking energy: -95.607 Base-Backbone interact. energy: -0.080 local terms energy: -109.435969 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -28.910 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -326.792033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.792033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.578975 (E_RNA) where: Base-Base interactions energy: -218.634 where: short stacking energy: -97.861 Base-Backbone interact. energy: -0.030 local terms energy: -108.915271 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -27.344 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -391.394020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.394020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.473253 (E_RNA) where: Base-Base interactions energy: -257.397 where: short stacking energy: -118.353 Base-Backbone interact. energy: -0.319 local terms energy: -133.757798 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -37.434 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: 161 Temperature: 0.950000 Total energy: -386.165760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.165760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.209592 (E_RNA) where: Base-Base interactions energy: -266.080 where: short stacking energy: -113.889 Base-Backbone interact. energy: -0.002 local terms energy: -120.127521 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -32.780 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -381.366979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.366979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.475715 (E_RNA) where: Base-Base interactions energy: -257.590 where: short stacking energy: -126.078 Base-Backbone interact. energy: -0.713 local terms energy: -123.173069 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -36.460 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: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -363.205802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.205802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.566848 (E_RNA) where: Base-Base interactions energy: -244.091 where: short stacking energy: -106.158 Base-Backbone interact. energy: -0.755 local terms energy: -118.720696 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -367.511917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.511917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.733115 (E_RNA) where: Base-Base interactions energy: -247.478 where: short stacking energy: -116.038 Base-Backbone interact. energy: -0.542 local terms energy: -119.712961 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -34.695 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -370.521174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.521174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.627901 (E_RNA) where: Base-Base interactions energy: -258.140 where: short stacking energy: -118.952 Base-Backbone interact. energy: -1.973 local terms energy: -110.515344 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -36.381 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: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -369.253238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.253238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.341377 (E_RNA) where: Base-Base interactions energy: -247.849 where: short stacking energy: -107.578 Base-Backbone interact. energy: -0.023 local terms energy: -121.468946 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -37.391 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: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -335.839646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.839646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.174682 (E_RNA) where: Base-Base interactions energy: -225.302 where: short stacking energy: -104.146 Base-Backbone interact. energy: -0.106 local terms energy: -110.766426 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -30.318 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: 161 Temperature: 1.300000 Total energy: -331.437838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.437838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.977509 (E_RNA) where: Base-Base interactions energy: -236.279 where: short stacking energy: -100.035 Base-Backbone interact. energy: -0.300 local terms energy: -95.398865 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -30.654 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -318.815730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.815730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.957144 (E_RNA) where: Base-Base interactions energy: -231.416 where: short stacking energy: -97.836 Base-Backbone interact. energy: -0.206 local terms energy: -87.335723 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -386.579365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.579365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.632085 (E_RNA) where: Base-Base interactions energy: -267.237 where: short stacking energy: -116.867 Base-Backbone interact. energy: -0.638 local terms energy: -118.757279 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -31.096 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: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -385.577685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.577685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.718350 (E_RNA) where: Base-Base interactions energy: -261.296 where: short stacking energy: -120.587 Base-Backbone interact. energy: -0.860 local terms energy: -123.562624 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -378.409554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.409554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.686685 (E_RNA) where: Base-Base interactions energy: -253.630 where: short stacking energy: -110.094 Base-Backbone interact. energy: -0.954 local terms energy: -124.102363 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -364.381510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.381510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.418887 (E_RNA) where: Base-Base interactions energy: -250.294 where: short stacking energy: -105.000 Base-Backbone interact. energy: -0.803 local terms energy: -113.321681 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -33.788 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: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -369.474534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.474534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.491175 (E_RNA) where: Base-Base interactions energy: -251.722 where: short stacking energy: -113.406 Base-Backbone interact. energy: -0.002 local terms energy: -117.766538 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -348.570933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.570933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.061619 (E_RNA) where: Base-Base interactions energy: -237.556 where: short stacking energy: -103.641 Base-Backbone interact. energy: -0.086 local terms energy: -111.420027 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -28.921 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -358.074936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.074936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.238667 (E_RNA) where: Base-Base interactions energy: -254.679 where: short stacking energy: -110.620 Base-Backbone interact. energy: -1.367 local terms energy: -102.192798 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -10.723 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -36.157 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: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -344.554408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.554408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.953798 (E_RNA) where: Base-Base interactions energy: -233.060 where: short stacking energy: -104.167 Base-Backbone interact. energy: -0.378 local terms energy: -111.516222 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -34.349 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: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -331.084596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.084596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.453530 (E_RNA) where: Base-Base interactions energy: -234.503 where: short stacking energy: -111.582 Base-Backbone interact. energy: -0.250 local terms energy: -96.700622 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -31.761 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -323.677546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.677546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.906122 (E_RNA) where: Base-Base interactions energy: -217.394 where: short stacking energy: -89.774 Base-Backbone interact. energy: -0.083 local terms energy: -106.429796 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -27.835 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -391.744565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.744565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.769685 (E_RNA) where: Base-Base interactions energy: -271.141 where: short stacking energy: -117.991 Base-Backbone interact. energy: -0.001 local terms energy: -120.628487 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -34.961 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: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -383.912140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.912140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.060715 (E_RNA) where: Base-Base interactions energy: -263.983 where: short stacking energy: -116.668 Base-Backbone interact. energy: -0.158 local terms energy: -119.919310 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -34.652 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: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -379.890211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.890211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.059296 (E_RNA) where: Base-Base interactions energy: -254.991 where: short stacking energy: -112.026 Base-Backbone interact. energy: -0.009 local terms energy: -125.059464 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -366.500150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.500150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.703591 (E_RNA) where: Base-Base interactions energy: -246.584 where: short stacking energy: -107.694 Base-Backbone interact. energy: -0.077 local terms energy: -120.042756 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -29.276 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -372.949745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.949745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.191874 (E_RNA) where: Base-Base interactions energy: -256.508 where: short stacking energy: -109.976 Base-Backbone interact. energy: -0.613 local terms energy: -116.070658 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -370.406225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.406225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.461412 (E_RNA) where: Base-Base interactions energy: -242.715 where: short stacking energy: -108.229 Base-Backbone interact. energy: -0.085 local terms energy: -127.662166 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -35.705 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: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -360.542310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.542310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.963625 (E_RNA) where: Base-Base interactions energy: -247.696 where: short stacking energy: -111.913 Base-Backbone interact. energy: -0.006 local terms energy: -113.262370 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -35.606 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: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -350.145707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.145707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.386612 (E_RNA) where: Base-Base interactions energy: -237.425 where: short stacking energy: -108.636 Base-Backbone interact. energy: -0.113 local terms energy: -112.848236 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -34.974 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: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -337.452748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.452748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.585303 (E_RNA) where: Base-Base interactions energy: -233.636 where: short stacking energy: -95.909 Base-Backbone interact. energy: -0.134 local terms energy: -103.815630 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -322.127860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.127860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.325664 (E_RNA) where: Base-Base interactions energy: -231.261 where: short stacking energy: -101.459 Base-Backbone interact. energy: -0.112 local terms energy: -90.952279 where: bonds (distance) C4'-P energy: -11.649 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -28.300 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: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -380.502139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.502139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.812988 (E_RNA) where: Base-Base interactions energy: -262.069 where: short stacking energy: -115.103 Base-Backbone interact. energy: -0.037 local terms energy: -118.707288 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -386.234713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.234713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.487349 (E_RNA) where: Base-Base interactions energy: -261.725 where: short stacking energy: -120.935 Base-Backbone interact. energy: -0.412 local terms energy: -124.349789 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -36.295 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: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -379.282116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.282116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.382615 (E_RNA) where: Base-Base interactions energy: -256.140 where: short stacking energy: -117.010 Base-Backbone interact. energy: -0.946 local terms energy: -122.296244 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -371.863860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.863860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.021355 (E_RNA) where: Base-Base interactions energy: -255.309 where: short stacking energy: -119.359 Base-Backbone interact. energy: -0.073 local terms energy: -116.639018 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -366.172330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.172330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.375751 (E_RNA) where: Base-Base interactions energy: -247.769 where: short stacking energy: -109.564 Base-Backbone interact. energy: -0.001 local terms energy: -118.606142 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -359.765721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.765721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.843364 (E_RNA) where: Base-Base interactions energy: -245.447 where: short stacking energy: -98.648 Base-Backbone interact. energy: -0.968 local terms energy: -113.427662 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -350.308968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.308968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.819832 (E_RNA) where: Base-Base interactions energy: -234.538 where: short stacking energy: -93.069 Base-Backbone interact. energy: 0.052 local terms energy: -116.333787 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -34.449 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: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -337.788143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.788143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.868847 (E_RNA) where: Base-Base interactions energy: -240.590 where: short stacking energy: -101.794 Base-Backbone interact. energy: -0.012 local terms energy: -97.266299 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -10.348 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -31.142 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -327.807268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.807268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.958945 (E_RNA) where: Base-Base interactions energy: -218.097 where: short stacking energy: -86.540 Base-Backbone interact. energy: -1.533 local terms energy: -108.329304 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -30.218 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: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -311.542074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.542074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.804208 (E_RNA) where: Base-Base interactions energy: -224.193 where: short stacking energy: -94.800 Base-Backbone interact. energy: -0.174 local terms energy: -87.437669 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -10.419 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -397.761117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.761117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.041187 (E_RNA) where: Base-Base interactions energy: -264.737 where: short stacking energy: -122.161 Base-Backbone interact. energy: -1.049 local terms energy: -132.255869 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -33.153 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: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -390.703219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.703219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.860490 (E_RNA) where: Base-Base interactions energy: -259.233 where: short stacking energy: -118.190 Base-Backbone interact. energy: -0.032 local terms energy: -131.595921 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -37.653 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: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -372.920281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.920281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.122112 (E_RNA) where: Base-Base interactions energy: -257.359 where: short stacking energy: -112.780 Base-Backbone interact. energy: -1.716 local terms energy: -114.047221 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -365.017898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.017898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.033905 (E_RNA) where: Base-Base interactions energy: -247.009 where: short stacking energy: -107.026 Base-Backbone interact. energy: -0.292 local terms energy: -117.733192 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -33.943 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -356.819309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.819309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.916034 (E_RNA) where: Base-Base interactions energy: -241.491 where: short stacking energy: -110.697 Base-Backbone interact. energy: 0.228 local terms energy: -115.652090 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -33.473 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: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -361.377763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.377763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.778461 (E_RNA) where: Base-Base interactions energy: -254.171 where: short stacking energy: -108.871 Base-Backbone interact. energy: 2.570 local terms energy: -110.176634 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -32.524 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: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -355.556286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.556286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.601473 (E_RNA) where: Base-Base interactions energy: -240.380 where: short stacking energy: -101.698 Base-Backbone interact. energy: -0.190 local terms energy: -115.030955 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -29.725 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: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -335.115374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.115374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.353358 (E_RNA) where: Base-Base interactions energy: -233.943 where: short stacking energy: -99.450 Base-Backbone interact. energy: -0.034 local terms energy: -101.375866 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -31.391 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: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -343.121857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.121857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.232974 (E_RNA) where: Base-Base interactions energy: -235.169 where: short stacking energy: -99.716 Base-Backbone interact. energy: -0.275 local terms energy: -107.789029 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -32.535 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -306.109765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.109765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.574092 (E_RNA) where: Base-Base interactions energy: -213.177 where: short stacking energy: -91.620 Base-Backbone interact. energy: -0.047 local terms energy: -93.350800 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -24.130 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -395.114354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.114354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.430660 (E_RNA) where: Base-Base interactions energy: -269.818 where: short stacking energy: -118.577 Base-Backbone interact. energy: -0.002 local terms energy: -125.610808 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -383.584000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.584000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.772971 (E_RNA) where: Base-Base interactions energy: -260.765 where: short stacking energy: -114.237 Base-Backbone interact. energy: -0.094 local terms energy: -122.914730 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -36.995 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: 166 Temperature: 1.000000 Total energy: -371.894866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.894866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.348551 (E_RNA) where: Base-Base interactions energy: -248.096 where: short stacking energy: -104.761 Base-Backbone interact. energy: -0.089 local terms energy: -124.164283 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -34.714 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: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -363.444079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.444079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.682113 (E_RNA) where: Base-Base interactions energy: -248.264 where: short stacking energy: -114.339 Base-Backbone interact. energy: -1.156 local terms energy: -114.261923 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -35.471 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: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -356.185082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.185082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.363820 (E_RNA) where: Base-Base interactions energy: -234.980 where: short stacking energy: -109.306 Base-Backbone interact. energy: -0.219 local terms energy: -121.165260 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -31.283 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: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -354.842106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.842106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.044958 (E_RNA) where: Base-Base interactions energy: -240.892 where: short stacking energy: -102.353 Base-Backbone interact. energy: -0.017 local terms energy: -114.136049 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -37.441 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: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -350.209405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.209405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.829747 (E_RNA) where: Base-Base interactions energy: -250.134 where: short stacking energy: -112.046 Base-Backbone interact. energy: -0.002 local terms energy: -100.693359 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -30.980 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -347.240514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.240514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.585824 (E_RNA) where: Base-Base interactions energy: -240.999 where: short stacking energy: -107.283 Base-Backbone interact. energy: -0.012 local terms energy: -106.575440 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -325.926860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.926860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.125206 (E_RNA) where: Base-Base interactions energy: -220.926 where: short stacking energy: -92.811 Base-Backbone interact. energy: -0.081 local terms energy: -105.117560 where: bonds (distance) C4'-P energy: -10.586 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -25.777 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -322.522428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.522428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.138155 (E_RNA) where: Base-Base interactions energy: -224.488 where: short stacking energy: -102.174 Base-Backbone interact. energy: -0.395 local terms energy: -98.255878 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -383.569138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.569138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.873105 (E_RNA) where: Base-Base interactions energy: -255.688 where: short stacking energy: -114.789 Base-Backbone interact. energy: -1.627 local terms energy: -126.558216 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -31.839 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -382.455002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.455002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.745419 (E_RNA) where: Base-Base interactions energy: -261.009 where: short stacking energy: -119.575 Base-Backbone interact. energy: -0.444 local terms energy: -121.292619 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -355.654742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.654742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.919051 (E_RNA) where: Base-Base interactions energy: -247.377 where: short stacking energy: -107.852 Base-Backbone interact. energy: -0.120 local terms energy: -108.421417 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -29.562 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: 167 Temperature: 1.050000 Total energy: -373.220734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.220734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.309818 (E_RNA) where: Base-Base interactions energy: -261.860 where: short stacking energy: -126.697 Base-Backbone interact. energy: -0.001 local terms energy: -111.448617 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -363.247012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.247012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.465636 (E_RNA) where: Base-Base interactions energy: -258.583 where: short stacking energy: -110.088 Base-Backbone interact. energy: 0.845 local terms energy: -105.727297 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -31.013 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -358.559966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.559966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.585554 (E_RNA) where: Base-Base interactions energy: -235.144 where: short stacking energy: -108.566 Base-Backbone interact. energy: -0.259 local terms energy: -123.183160 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -35.938 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: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -356.750868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.750868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.012393 (E_RNA) where: Base-Base interactions energy: -247.802 where: short stacking energy: -109.164 Base-Backbone interact. energy: -0.061 local terms energy: -109.149882 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -31.193 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: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -348.416027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.416027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.763425 (E_RNA) where: Base-Base interactions energy: -236.527 where: short stacking energy: -107.476 Base-Backbone interact. energy: 1.177 local terms energy: -113.414213 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -32.106 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: 167 Temperature: 1.300000 Total energy: -316.501571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.501571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.590581 (E_RNA) where: Base-Base interactions energy: -221.943 where: short stacking energy: -96.223 Base-Backbone interact. energy: -0.008 local terms energy: -94.639205 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: -30.426 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: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -309.234873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.234873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.402109 (E_RNA) where: Base-Base interactions energy: -210.889 where: short stacking energy: -91.486 Base-Backbone interact. energy: -0.088 local terms energy: -98.425015 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -27.250 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: 168 Temperature: 0.900000 Total energy: -383.698700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.698700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.903346 (E_RNA) where: Base-Base interactions energy: -256.693 where: short stacking energy: -112.776 Base-Backbone interact. energy: -0.444 local terms energy: -126.766283 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -385.409348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.409348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.794449 (E_RNA) where: Base-Base interactions energy: -264.571 where: short stacking energy: -126.657 Base-Backbone interact. energy: -0.663 local terms energy: -120.560163 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -368.521862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.521862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.891138 (E_RNA) where: Base-Base interactions energy: -243.356 where: short stacking energy: -103.205 Base-Backbone interact. energy: 0.689 local terms energy: -126.223906 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -374.646761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.646761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.235467 (E_RNA) where: Base-Base interactions energy: -250.405 where: short stacking energy: -117.533 Base-Backbone interact. energy: -0.625 local terms energy: -124.205102 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -365.729999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.729999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.897564 (E_RNA) where: Base-Base interactions energy: -246.932 where: short stacking energy: -118.280 Base-Backbone interact. energy: -1.330 local terms energy: -117.635603 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -363.711515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.711515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.753387 (E_RNA) where: Base-Base interactions energy: -247.541 where: short stacking energy: -106.175 Base-Backbone interact. energy: -0.002 local terms energy: -116.210764 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -33.381 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -361.142778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.142778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.254578 (E_RNA) where: Base-Base interactions energy: -243.252 where: short stacking energy: -106.633 Base-Backbone interact. energy: -0.156 local terms energy: -117.846587 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -33.968 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: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -341.781940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.781940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.850703 (E_RNA) where: Base-Base interactions energy: -222.733 where: short stacking energy: -99.835 Base-Backbone interact. energy: -0.084 local terms energy: -119.033914 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -321.844045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.844045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.625446 (E_RNA) where: Base-Base interactions energy: -214.479 where: short stacking energy: -82.785 Base-Backbone interact. energy: 0.089 local terms energy: -108.235032 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -30.369 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: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -312.132965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.132965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.468028 (E_RNA) where: Base-Base interactions energy: -221.464 where: short stacking energy: -89.555 Base-Backbone interact. energy: -0.041 local terms energy: -90.963343 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -26.819 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -390.560329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.560329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.777549 (E_RNA) where: Base-Base interactions energy: -269.937 where: short stacking energy: -120.804 Base-Backbone interact. energy: -0.077 local terms energy: -120.763430 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -35.773 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: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -387.323612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.323612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.624014 (E_RNA) where: Base-Base interactions energy: -266.136 where: short stacking energy: -106.523 Base-Backbone interact. energy: -0.015 local terms energy: -121.473115 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -357.352930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.352930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.398886 (E_RNA) where: Base-Base interactions energy: -244.287 where: short stacking energy: -109.847 Base-Backbone interact. energy: -0.057 local terms energy: -113.055277 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -26.643 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -370.556975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.556975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.193577 (E_RNA) where: Base-Base interactions energy: -251.119 where: short stacking energy: -108.324 Base-Backbone interact. energy: -0.001 local terms energy: -120.074135 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -33.486 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -360.487744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.487744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.688014 (E_RNA) where: Base-Base interactions energy: -239.837 where: short stacking energy: -111.543 Base-Backbone interact. energy: 0.141 local terms energy: -120.991697 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -353.042603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.042603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.186829 (E_RNA) where: Base-Base interactions energy: -244.808 where: short stacking energy: -114.351 Base-Backbone interact. energy: -0.002 local terms energy: -108.376774 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -33.364 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: 169 Temperature: 1.200000 Total energy: -355.321122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.321122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.664316 (E_RNA) where: Base-Base interactions energy: -235.649 where: short stacking energy: -108.672 Base-Backbone interact. energy: -0.220 local terms energy: -119.795011 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -32.708 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: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -336.589513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.589513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.000287 (E_RNA) where: Base-Base interactions energy: -231.979 where: short stacking energy: -107.475 Base-Backbone interact. energy: -0.090 local terms energy: -104.930786 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -320.857752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.857752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.977445 (E_RNA) where: Base-Base interactions energy: -225.772 where: short stacking energy: -91.031 Base-Backbone interact. energy: -0.131 local terms energy: -95.074688 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -29.684 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: 169 Temperature: 1.350000 Total energy: -335.378857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.378857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.437893 (E_RNA) where: Base-Base interactions energy: -238.064 where: short stacking energy: -95.087 Base-Backbone interact. energy: -0.425 local terms energy: -96.949019 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -390.143205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.143205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.243063 (E_RNA) where: Base-Base interactions energy: -266.576 where: short stacking energy: -121.765 Base-Backbone interact. energy: -0.023 local terms energy: -123.644072 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -36.196 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: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -382.789703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.789703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.866398 (E_RNA) where: Base-Base interactions energy: -267.099 where: short stacking energy: -119.787 Base-Backbone interact. energy: -0.007 local terms energy: -115.759991 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -369.862036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.862036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.063526 (E_RNA) where: Base-Base interactions energy: -245.496 where: short stacking energy: -110.754 Base-Backbone interact. energy: -0.013 local terms energy: -124.555305 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -374.953095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.953095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.660112 (E_RNA) where: Base-Base interactions energy: -252.480 where: short stacking energy: -119.032 Base-Backbone interact. energy: 0.639 local terms energy: -123.818209 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -354.688677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.688677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.059546 (E_RNA) where: Base-Base interactions energy: -237.845 where: short stacking energy: -101.124 Base-Backbone interact. energy: -0.358 local terms energy: -116.855895 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -35.146 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: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -353.350530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.350530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.643171 (E_RNA) where: Base-Base interactions energy: -238.351 where: short stacking energy: -105.160 Base-Backbone interact. energy: -0.000 local terms energy: -115.291877 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -30.043 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: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -349.535476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.535476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.845648 (E_RNA) where: Base-Base interactions energy: -230.337 where: short stacking energy: -102.591 Base-Backbone interact. energy: -0.041 local terms energy: -119.467790 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -34.354 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: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -349.157899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.157899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.279140 (E_RNA) where: Base-Base interactions energy: -238.742 where: short stacking energy: -101.471 Base-Backbone interact. energy: -0.076 local terms energy: -110.461408 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -33.904 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: 170 Temperature: 1.300000 Total energy: -327.649837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.649837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.768174 (E_RNA) where: Base-Base interactions energy: -226.280 where: short stacking energy: -87.344 Base-Backbone interact. energy: -0.016 local terms energy: -101.472419 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -30.234 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -339.490739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.490739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.995978 (E_RNA) where: Base-Base interactions energy: -238.608 where: short stacking energy: -106.925 Base-Backbone interact. energy: -0.096 local terms energy: -101.292095 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -30.280 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: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -382.695495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.695495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.978872 (E_RNA) where: Base-Base interactions energy: -260.434 where: short stacking energy: -122.638 Base-Backbone interact. energy: -0.007 local terms energy: -122.538101 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -34.253 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: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -390.333520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.333520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.333520 (E_RNA) where: Base-Base interactions energy: -266.967 where: short stacking energy: -125.010 Base-Backbone interact. energy: -0.293 local terms energy: -123.073580 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -384.273721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.273721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.363236 (E_RNA) where: Base-Base interactions energy: -261.621 where: short stacking energy: -115.209 Base-Backbone interact. energy: 0.184 local terms energy: -122.925724 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -365.759056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.759056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.239662 (E_RNA) where: Base-Base interactions energy: -242.617 where: short stacking energy: -111.002 Base-Backbone interact. energy: -0.317 local terms energy: -123.305821 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -34.569 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: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -358.267801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.267801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.502334 (E_RNA) where: Base-Base interactions energy: -245.912 where: short stacking energy: -106.491 Base-Backbone interact. energy: -0.100 local terms energy: -112.490110 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -33.872 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: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -357.744674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.744674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.316997 (E_RNA) where: Base-Base interactions energy: -239.301 where: short stacking energy: -103.322 Base-Backbone interact. energy: -0.003 local terms energy: -119.013116 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -33.821 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: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -341.603079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.603079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.800436 (E_RNA) where: Base-Base interactions energy: -234.555 where: short stacking energy: -94.653 Base-Backbone interact. energy: -0.086 local terms energy: -107.159215 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -31.071 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -343.939735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.939735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.245423 (E_RNA) where: Base-Base interactions energy: -236.397 where: short stacking energy: -110.323 Base-Backbone interact. energy: -1.090 local terms energy: -106.758293 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -327.983416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.983416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.270682 (E_RNA) where: Base-Base interactions energy: -220.665 where: short stacking energy: -92.975 Base-Backbone interact. energy: -0.336 local terms energy: -107.270082 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -27.061 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: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -315.821341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.821341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.200086 (E_RNA) where: Base-Base interactions energy: -208.579 where: short stacking energy: -89.878 Base-Backbone interact. energy: -0.010 local terms energy: -107.611166 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -31.590 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -393.116734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.116734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.637691 (E_RNA) where: Base-Base interactions energy: -261.424 where: short stacking energy: -123.404 Base-Backbone interact. energy: -0.004 local terms energy: -132.209729 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -383.245266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.245266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.357833 (E_RNA) where: Base-Base interactions energy: -259.684 where: short stacking energy: -117.034 Base-Backbone interact. energy: -0.003 local terms energy: -123.670703 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -371.158022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.158022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.313189 (E_RNA) where: Base-Base interactions energy: -261.220 where: short stacking energy: -109.009 Base-Backbone interact. energy: -0.004 local terms energy: -110.088968 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -32.541 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: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -373.239473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.239473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.318013 (E_RNA) where: Base-Base interactions energy: -248.085 where: short stacking energy: -113.874 Base-Backbone interact. energy: -0.599 local terms energy: -124.634145 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -367.769649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.769649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.093771 (E_RNA) where: Base-Base interactions energy: -250.158 where: short stacking energy: -115.681 Base-Backbone interact. energy: -0.494 local terms energy: -117.442161 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -31.021 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -351.480724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.480724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.991948 (E_RNA) where: Base-Base interactions energy: -241.151 where: short stacking energy: -100.561 Base-Backbone interact. energy: -0.076 local terms energy: -110.764377 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -29.073 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -350.451189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.451189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.514503 (E_RNA) where: Base-Base interactions energy: -236.189 where: short stacking energy: -108.407 Base-Backbone interact. energy: -0.071 local terms energy: -114.254205 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -31.019 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -338.868317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.868317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.926041 (E_RNA) where: Base-Base interactions energy: -233.580 where: short stacking energy: -99.722 Base-Backbone interact. energy: -0.008 local terms energy: -105.337986 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -33.695 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -339.487835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.487835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.766793 (E_RNA) where: Base-Base interactions energy: -237.366 where: short stacking energy: -105.328 Base-Backbone interact. energy: -0.374 local terms energy: -102.027065 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -33.431 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: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -318.414048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.414048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.320841 (E_RNA) where: Base-Base interactions energy: -208.396 where: short stacking energy: -96.426 Base-Backbone interact. energy: -0.084 local terms energy: -110.841220 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -393.905328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.905328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.957165 (E_RNA) where: Base-Base interactions energy: -268.417 where: short stacking energy: -123.091 Base-Backbone interact. energy: -0.822 local terms energy: -124.718468 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -383.444555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.444555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.552420 (E_RNA) where: Base-Base interactions energy: -260.533 where: short stacking energy: -124.445 Base-Backbone interact. energy: -0.026 local terms energy: -122.992688 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -375.773581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.773581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.865381 (E_RNA) where: Base-Base interactions energy: -260.511 where: short stacking energy: -115.118 Base-Backbone interact. energy: 1.728 local terms energy: -117.082211 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -373.834497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.834497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.959302 (E_RNA) where: Base-Base interactions energy: -256.597 where: short stacking energy: -114.347 Base-Backbone interact. energy: -0.004 local terms energy: -117.358083 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -364.014904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.014904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.529995 (E_RNA) where: Base-Base interactions energy: -250.250 where: short stacking energy: -110.165 Base-Backbone interact. energy: 0.022 local terms energy: -114.302083 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -33.190 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: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -367.692607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.692607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.783934 (E_RNA) where: Base-Base interactions energy: -249.751 where: short stacking energy: -112.551 Base-Backbone interact. energy: -0.006 local terms energy: -118.027027 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -33.948 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: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -344.330397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.330397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.606605 (E_RNA) where: Base-Base interactions energy: -238.732 where: short stacking energy: -105.648 Base-Backbone interact. energy: -0.098 local terms energy: -105.776162 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -345.548908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.548908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.735049 (E_RNA) where: Base-Base interactions energy: -239.948 where: short stacking energy: -109.409 Base-Backbone interact. energy: -1.337 local terms energy: -104.450432 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -30.586 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: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -333.452458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.452458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.659422 (E_RNA) where: Base-Base interactions energy: -229.818 where: short stacking energy: -96.730 Base-Backbone interact. energy: -0.105 local terms energy: -103.736021 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -30.210 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -323.114468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.114468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.656400 (E_RNA) where: Base-Base interactions energy: -223.428 where: short stacking energy: -100.703 Base-Backbone interact. energy: -0.112 local terms energy: -100.116353 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -28.340 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -395.736959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.736959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.918442 (E_RNA) where: Base-Base interactions energy: -269.044 where: short stacking energy: -121.327 Base-Backbone interact. energy: -0.490 local terms energy: -126.384516 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -33.902 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -381.126747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.126747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.277312 (E_RNA) where: Base-Base interactions energy: -264.138 where: short stacking energy: -121.261 Base-Backbone interact. energy: -0.157 local terms energy: -116.982971 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -36.430 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: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -384.866758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.866758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.885295 (E_RNA) where: Base-Base interactions energy: -257.735 where: short stacking energy: -113.466 Base-Backbone interact. energy: -0.037 local terms energy: -127.113221 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -373.251190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.251190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.536565 (E_RNA) where: Base-Base interactions energy: -254.697 where: short stacking energy: -110.469 Base-Backbone interact. energy: -0.866 local terms energy: -117.972899 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -35.255 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: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -365.385664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.385664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.679550 (E_RNA) where: Base-Base interactions energy: -243.869 where: short stacking energy: -111.819 Base-Backbone interact. energy: -0.153 local terms energy: -121.657808 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -354.799198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.799198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.987824 (E_RNA) where: Base-Base interactions energy: -239.196 where: short stacking energy: -107.114 Base-Backbone interact. energy: -0.703 local terms energy: -115.089281 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -31.841 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -348.732803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.732803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.527531 (E_RNA) where: Base-Base interactions energy: -236.773 where: short stacking energy: -105.654 Base-Backbone interact. energy: -0.306 local terms energy: -112.448476 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -347.898055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.898055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.169508 (E_RNA) where: Base-Base interactions energy: -233.695 where: short stacking energy: -104.538 Base-Backbone interact. energy: -0.041 local terms energy: -114.433845 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -341.612240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.612240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.955465 (E_RNA) where: Base-Base interactions energy: -238.045 where: short stacking energy: -99.041 Base-Backbone interact. energy: -1.189 local terms energy: -102.722443 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -32.466 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -335.425517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.425517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.592005 (E_RNA) where: Base-Base interactions energy: -227.434 where: short stacking energy: -106.500 Base-Backbone interact. energy: -0.008 local terms energy: -108.150596 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -30.351 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: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -394.343637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.343637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.807084 (E_RNA) where: Base-Base interactions energy: -257.867 where: short stacking energy: -117.775 Base-Backbone interact. energy: -0.011 local terms energy: -136.929217 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -397.343397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.343397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.593833 (E_RNA) where: Base-Base interactions energy: -266.529 where: short stacking energy: -123.780 Base-Backbone interact. energy: -0.808 local terms energy: -130.257073 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -372.801635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.801635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.959186 (E_RNA) where: Base-Base interactions energy: -254.619 where: short stacking energy: -110.057 Base-Backbone interact. energy: -0.227 local terms energy: -118.113266 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -36.736 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: 175 Temperature: 1.050000 Total energy: -374.772917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.772917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.873831 (E_RNA) where: Base-Base interactions energy: -258.569 where: short stacking energy: -122.193 Base-Backbone interact. energy: -0.707 local terms energy: -115.597530 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -36.773 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: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -367.915149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.915149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.947373 (E_RNA) where: Base-Base interactions energy: -255.404 where: short stacking energy: -115.499 Base-Backbone interact. energy: -0.051 local terms energy: -112.493017 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -370.511058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.511058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.856607 (E_RNA) where: Base-Base interactions energy: -243.163 where: short stacking energy: -111.003 Base-Backbone interact. energy: -0.247 local terms energy: -127.447126 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -36.212 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: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -360.220123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.220123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.394680 (E_RNA) where: Base-Base interactions energy: -251.201 where: short stacking energy: -114.474 Base-Backbone interact. energy: -0.011 local terms energy: -109.182835 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -30.977 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: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -354.346919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.346919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.531924 (E_RNA) where: Base-Base interactions energy: -248.293 where: short stacking energy: -112.505 Base-Backbone interact. energy: 0.864 local terms energy: -107.102248 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -31.256 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: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -333.808546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.808546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.128224 (E_RNA) where: Base-Base interactions energy: -227.340 where: short stacking energy: -98.596 Base-Backbone interact. energy: -0.003 local terms energy: -106.784778 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -29.244 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: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -325.069093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.069093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.195465 (E_RNA) where: Base-Base interactions energy: -219.498 where: short stacking energy: -98.980 Base-Backbone interact. energy: -0.301 local terms energy: -105.396124 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -22.322 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -395.337831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.337831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.496557 (E_RNA) where: Base-Base interactions energy: -265.240 where: short stacking energy: -122.138 Base-Backbone interact. energy: -0.500 local terms energy: -129.756010 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -385.837516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.837516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.884264 (E_RNA) where: Base-Base interactions energy: -254.068 where: short stacking energy: -116.519 Base-Backbone interact. energy: 0.020 local terms energy: -131.836459 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -375.113836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.113836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.157927 (E_RNA) where: Base-Base interactions energy: -252.505 where: short stacking energy: -107.269 Base-Backbone interact. energy: -0.536 local terms energy: -122.117041 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -34.346 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: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -378.774131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.774131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.908568 (E_RNA) where: Base-Base interactions energy: -255.489 where: short stacking energy: -113.684 Base-Backbone interact. energy: -1.236 local terms energy: -122.184117 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -37.418 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: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -365.583639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.583639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.823296 (E_RNA) where: Base-Base interactions energy: -254.118 where: short stacking energy: -104.655 Base-Backbone interact. energy: -0.438 local terms energy: -111.267454 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -35.110 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: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -349.929731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.929731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.213989 (E_RNA) where: Base-Base interactions energy: -236.631 where: short stacking energy: -97.089 Base-Backbone interact. energy: 0.367 local terms energy: -113.950011 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -28.530 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: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -349.086502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.086502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.282125 (E_RNA) where: Base-Base interactions energy: -241.869 where: short stacking energy: -107.274 Base-Backbone interact. energy: -0.048 local terms energy: -107.365483 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -28.205 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: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -335.619523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.619523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.769559 (E_RNA) where: Base-Base interactions energy: -242.407 where: short stacking energy: -100.191 Base-Backbone interact. energy: -0.407 local terms energy: -92.956149 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -32.104 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: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -334.571222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.571222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.819278 (E_RNA) where: Base-Base interactions energy: -231.034 where: short stacking energy: -95.968 Base-Backbone interact. energy: -0.115 local terms energy: -103.670828 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -26.209 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -316.223419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.223419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.361768 (E_RNA) where: Base-Base interactions energy: -214.014 where: short stacking energy: -88.385 Base-Backbone interact. energy: -0.171 local terms energy: -102.176401 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -30.262 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: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -396.793606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.793606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.937977 (E_RNA) where: Base-Base interactions energy: -264.591 where: short stacking energy: -125.286 Base-Backbone interact. energy: -0.398 local terms energy: -131.949120 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -37.211 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: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -390.168123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.168123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.206288 (E_RNA) where: Base-Base interactions energy: -267.394 where: short stacking energy: -118.472 Base-Backbone interact. energy: -0.019 local terms energy: -122.793407 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -37.850 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: 177 Temperature: 1.000000 Total energy: -377.755210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.755210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.989009 (E_RNA) where: Base-Base interactions energy: -258.068 where: short stacking energy: -117.614 Base-Backbone interact. energy: -0.998 local terms energy: -118.923636 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -35.460 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: 177 Temperature: 1.050000 Total energy: -381.180415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.180415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.285873 (E_RNA) where: Base-Base interactions energy: -252.258 where: short stacking energy: -107.234 Base-Backbone interact. energy: -1.421 local terms energy: -127.607029 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -370.639611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.639611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.043230 (E_RNA) where: Base-Base interactions energy: -247.529 where: short stacking energy: -107.988 Base-Backbone interact. energy: -0.908 local terms energy: -122.606144 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -33.106 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -349.321186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.321186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.855481 (E_RNA) where: Base-Base interactions energy: -236.327 where: short stacking energy: -113.163 Base-Backbone interact. energy: -0.849 local terms energy: -112.679174 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -38.554 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: 177 Temperature: 1.200000 Total energy: -346.922171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.922171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.101151 (E_RNA) where: Base-Base interactions energy: -230.777 where: short stacking energy: -100.549 Base-Backbone interact. energy: -0.013 local terms energy: -116.311214 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -31.782 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: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -349.886183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.886183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.417239 (E_RNA) where: Base-Base interactions energy: -236.404 where: short stacking energy: -104.274 Base-Backbone interact. energy: -0.063 local terms energy: -113.950194 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -32.657 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -342.436639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.436639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.742337 (E_RNA) where: Base-Base interactions energy: -233.272 where: short stacking energy: -101.616 Base-Backbone interact. energy: -0.026 local terms energy: -109.444282 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -327.666601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.666601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.964576 (E_RNA) where: Base-Base interactions energy: -224.454 where: short stacking energy: -100.857 Base-Backbone interact. energy: -0.046 local terms energy: -103.464655 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -31.772 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -382.798827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.798827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.838379 (E_RNA) where: Base-Base interactions energy: -260.295 where: short stacking energy: -120.218 Base-Backbone interact. energy: -0.669 local terms energy: -121.875013 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -389.895055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.895055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.968882 (E_RNA) where: Base-Base interactions energy: -265.535 where: short stacking energy: -115.779 Base-Backbone interact. energy: -1.240 local terms energy: -123.193455 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -390.338543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.338543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.623348 (E_RNA) where: Base-Base interactions energy: -264.980 where: short stacking energy: -119.100 Base-Backbone interact. energy: -0.422 local terms energy: -125.221810 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -38.355 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: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -379.958360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.958360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.152742 (E_RNA) where: Base-Base interactions energy: -257.673 where: short stacking energy: -117.406 Base-Backbone interact. energy: -0.585 local terms energy: -121.894938 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -371.319059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.319059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.760889 (E_RNA) where: Base-Base interactions energy: -254.824 where: short stacking energy: -120.177 Base-Backbone interact. energy: -0.602 local terms energy: -116.334854 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -358.165553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.165553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.201781 (E_RNA) where: Base-Base interactions energy: -244.862 where: short stacking energy: -101.294 Base-Backbone interact. energy: -0.149 local terms energy: -113.190996 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -31.749 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -356.327720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.327720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.682263 (E_RNA) where: Base-Base interactions energy: -245.291 where: short stacking energy: -104.430 Base-Backbone interact. energy: -0.397 local terms energy: -110.994636 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -31.928 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: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -340.970546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.970546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.283615 (E_RNA) where: Base-Base interactions energy: -236.296 where: short stacking energy: -105.289 Base-Backbone interact. energy: -0.154 local terms energy: -104.834227 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -330.653560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.653560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.721472 (E_RNA) where: Base-Base interactions energy: -219.088 where: short stacking energy: -92.509 Base-Backbone interact. energy: 0.318 local terms energy: -111.951455 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -32.822 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -334.175570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.175570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.804217 (E_RNA) where: Base-Base interactions energy: -223.402 where: short stacking energy: -91.002 Base-Backbone interact. energy: -1.159 local terms energy: -110.243912 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -31.035 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: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -401.394645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.394645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.489701 (E_RNA) where: Base-Base interactions energy: -278.354 where: short stacking energy: -123.859 Base-Backbone interact. energy: -0.552 local terms energy: -122.583612 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -382.055220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.055220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.175636 (E_RNA) where: Base-Base interactions energy: -259.349 where: short stacking energy: -115.246 Base-Backbone interact. energy: -0.322 local terms energy: -122.504986 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -36.296 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: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -372.818547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.818547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.174994 (E_RNA) where: Base-Base interactions energy: -249.017 where: short stacking energy: -109.333 Base-Backbone interact. energy: -0.631 local terms energy: -123.527542 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -36.075 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: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -369.145602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.145602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.327587 (E_RNA) where: Base-Base interactions energy: -252.315 where: short stacking energy: -107.047 Base-Backbone interact. energy: -2.758 local terms energy: -114.254566 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -367.909398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.909398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.995685 (E_RNA) where: Base-Base interactions energy: -246.387 where: short stacking energy: -104.968 Base-Backbone interact. energy: -0.001 local terms energy: -121.607126 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -352.075225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.075225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.327400 (E_RNA) where: Base-Base interactions energy: -246.443 where: short stacking energy: -111.336 Base-Backbone interact. energy: -0.013 local terms energy: -105.870779 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -31.690 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -352.302099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.302099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.585518 (E_RNA) where: Base-Base interactions energy: -234.769 where: short stacking energy: -102.970 Base-Backbone interact. energy: -0.397 local terms energy: -117.419307 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -32.730 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: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -349.902658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.902658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.189909 (E_RNA) where: Base-Base interactions energy: -236.589 where: short stacking energy: -103.037 Base-Backbone interact. energy: -0.926 local terms energy: -112.675080 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -330.410980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.410980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.863504 (E_RNA) where: Base-Base interactions energy: -227.215 where: short stacking energy: -102.400 Base-Backbone interact. energy: -0.575 local terms energy: -103.072871 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -30.848 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: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -320.793540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.793540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.309155 (E_RNA) where: Base-Base interactions energy: -218.119 where: short stacking energy: -92.662 Base-Backbone interact. energy: -0.144 local terms energy: -103.046788 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -30.198 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: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -394.103297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.103297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.187286 (E_RNA) where: Base-Base interactions energy: -273.852 where: short stacking energy: -126.686 Base-Backbone interact. energy: -0.294 local terms energy: -120.041501 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -38.555 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: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -383.524269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.524269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.761598 (E_RNA) where: Base-Base interactions energy: -255.436 where: short stacking energy: -121.724 Base-Backbone interact. energy: -0.623 local terms energy: -127.702621 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -382.402992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.402992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.930634 (E_RNA) where: Base-Base interactions energy: -262.074 where: short stacking energy: -117.104 Base-Backbone interact. energy: -0.102 local terms energy: -120.754755 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -34.894 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: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -374.275991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.275991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.508978 (E_RNA) where: Base-Base interactions energy: -258.930 where: short stacking energy: -113.001 Base-Backbone interact. energy: -0.238 local terms energy: -115.340514 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -364.911961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.911961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.131107 (E_RNA) where: Base-Base interactions energy: -244.260 where: short stacking energy: -110.498 Base-Backbone interact. energy: -0.004 local terms energy: -120.866827 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -352.619397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.619397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.139840 (E_RNA) where: Base-Base interactions energy: -239.658 where: short stacking energy: -110.745 Base-Backbone interact. energy: 0.390 local terms energy: -113.871526 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -30.345 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: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -332.060240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.060240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.514930 (E_RNA) where: Base-Base interactions energy: -222.107 where: short stacking energy: -91.726 Base-Backbone interact. energy: -0.078 local terms energy: -110.330291 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -27.527 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -338.632340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.632340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.788829 (E_RNA) where: Base-Base interactions energy: -225.857 where: short stacking energy: -96.917 Base-Backbone interact. energy: -0.003 local terms energy: -112.928589 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -344.298316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.298316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.598197 (E_RNA) where: Base-Base interactions energy: -237.693 where: short stacking energy: -112.090 Base-Backbone interact. energy: -0.788 local terms energy: -106.116858 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -337.992762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.992762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.124958 (E_RNA) where: Base-Base interactions energy: -228.457 where: short stacking energy: -103.695 Base-Backbone interact. energy: -0.001 local terms energy: -109.667174 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -406.069025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.069025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.173251 (E_RNA) where: Base-Base interactions energy: -279.138 where: short stacking energy: -117.306 Base-Backbone interact. energy: 0.607 local terms energy: -127.642241 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -34.022 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: 181 Temperature: 0.950000 Total energy: -382.280886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.280886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.496419 (E_RNA) where: Base-Base interactions energy: -262.369 where: short stacking energy: -119.946 Base-Backbone interact. energy: -0.413 local terms energy: -119.714109 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -380.631610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.631610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.045405 (E_RNA) where: Base-Base interactions energy: -260.160 where: short stacking energy: -113.401 Base-Backbone interact. energy: -0.100 local terms energy: -120.785428 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -366.520438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.520438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.857962 (E_RNA) where: Base-Base interactions energy: -249.598 where: short stacking energy: -116.272 Base-Backbone interact. energy: -0.807 local terms energy: -116.452344 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -35.500 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -361.111834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.111834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.369843 (E_RNA) where: Base-Base interactions energy: -245.455 where: short stacking energy: -109.296 Base-Backbone interact. energy: 0.335 local terms energy: -116.249896 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -354.661678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.661678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.018118 (E_RNA) where: Base-Base interactions energy: -243.379 where: short stacking energy: -114.789 Base-Backbone interact. energy: -0.314 local terms energy: -111.325458 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -344.770642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.770642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.017830 (E_RNA) where: Base-Base interactions energy: -238.419 where: short stacking energy: -100.603 Base-Backbone interact. energy: -0.735 local terms energy: -105.863959 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -344.063323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.063323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.111061 (E_RNA) where: Base-Base interactions energy: -235.287 where: short stacking energy: -103.279 Base-Backbone interact. energy: -0.552 local terms energy: -108.272088 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -31.048 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -340.932007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.932007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.113537 (E_RNA) where: Base-Base interactions energy: -237.545 where: short stacking energy: -105.707 Base-Backbone interact. energy: -0.087 local terms energy: -103.481319 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -324.073669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.073669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.707481 (E_RNA) where: Base-Base interactions energy: -230.623 where: short stacking energy: -95.082 Base-Backbone interact. energy: -0.088 local terms energy: -93.996629 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -11.226 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -31.834 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: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -383.228717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.228717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.317914 (E_RNA) where: Base-Base interactions energy: -256.191 where: short stacking energy: -115.302 Base-Backbone interact. energy: -0.077 local terms energy: -127.050004 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -383.913104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.913104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.151779 (E_RNA) where: Base-Base interactions energy: -263.111 where: short stacking energy: -114.262 Base-Backbone interact. energy: -0.219 local terms energy: -120.821129 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -34.478 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: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -377.688268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.688268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.688268 (E_RNA) where: Base-Base interactions energy: -257.765 where: short stacking energy: -116.586 Base-Backbone interact. energy: -0.622 local terms energy: -119.301928 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -374.303666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.303666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.621146 (E_RNA) where: Base-Base interactions energy: -249.120 where: short stacking energy: -107.540 Base-Backbone interact. energy: -0.007 local terms energy: -125.494044 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -366.135325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.135325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.420637 (E_RNA) where: Base-Base interactions energy: -248.734 where: short stacking energy: -109.245 Base-Backbone interact. energy: -0.631 local terms energy: -117.054840 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -32.131 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -351.639968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.639968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.028437 (E_RNA) where: Base-Base interactions energy: -233.501 where: short stacking energy: -109.154 Base-Backbone interact. energy: -0.038 local terms energy: -118.490037 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -34.324 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: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -351.272058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.272058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.853785 (E_RNA) where: Base-Base interactions energy: -231.211 where: short stacking energy: -104.895 Base-Backbone interact. energy: -0.120 local terms energy: -120.522982 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -31.863 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: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -347.641656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.641656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.803672 (E_RNA) where: Base-Base interactions energy: -243.937 where: short stacking energy: -106.724 Base-Backbone interact. energy: -0.056 local terms energy: -103.811471 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -31.766 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -345.994097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.994097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.195990 (E_RNA) where: Base-Base interactions energy: -240.750 where: short stacking energy: -106.934 Base-Backbone interact. energy: -0.027 local terms energy: -105.419180 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -33.289 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: 182 Temperature: 1.350000 Total energy: -325.226720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.226720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.267226 (E_RNA) where: Base-Base interactions energy: -225.520 where: short stacking energy: -88.794 Base-Backbone interact. energy: -0.227 local terms energy: -99.520344 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -29.633 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -392.207434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.207434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.359317 (E_RNA) where: Base-Base interactions energy: -265.160 where: short stacking energy: -117.003 Base-Backbone interact. energy: -0.203 local terms energy: -126.996280 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -389.952758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.952758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.959491 (E_RNA) where: Base-Base interactions energy: -267.893 where: short stacking energy: -121.169 Base-Backbone interact. energy: -0.105 local terms energy: -121.961541 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -34.398 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: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -385.719129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.719129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.288327 (E_RNA) where: Base-Base interactions energy: -258.360 where: short stacking energy: -111.700 Base-Backbone interact. energy: -0.006 local terms energy: -127.922095 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -374.097545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.097545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.199793 (E_RNA) where: Base-Base interactions energy: -254.377 where: short stacking energy: -116.643 Base-Backbone interact. energy: -2.427 local terms energy: -117.395043 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -36.150 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: 183 Temperature: 1.100000 Total energy: -359.877881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.877881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.188332 (E_RNA) where: Base-Base interactions energy: -245.827 where: short stacking energy: -111.813 Base-Backbone interact. energy: -0.650 local terms energy: -113.711896 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -32.725 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -355.274619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.274619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.447934 (E_RNA) where: Base-Base interactions energy: -237.137 where: short stacking energy: -101.302 Base-Backbone interact. energy: -0.758 local terms energy: -117.552423 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -341.203597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.203597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.702873 (E_RNA) where: Base-Base interactions energy: -238.207 where: short stacking energy: -104.192 Base-Backbone interact. energy: -0.010 local terms energy: -103.485419 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -25.605 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -344.094611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.094611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.436034 (E_RNA) where: Base-Base interactions energy: -230.462 where: short stacking energy: -103.340 Base-Backbone interact. energy: -0.004 local terms energy: -113.970168 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -33.129 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -341.780450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.780450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.299531 (E_RNA) where: Base-Base interactions energy: -235.684 where: short stacking energy: -105.802 Base-Backbone interact. energy: -0.086 local terms energy: -106.528916 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -33.682 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: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -329.215173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.215173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.509126 (E_RNA) where: Base-Base interactions energy: -226.628 where: short stacking energy: -93.624 Base-Backbone interact. energy: -0.082 local terms energy: -102.799427 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -28.300 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -393.918528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.918528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.036559 (E_RNA) where: Base-Base interactions energy: -263.012 where: short stacking energy: -123.754 Base-Backbone interact. energy: -0.018 local terms energy: -131.006460 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -38.877 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: 184 Temperature: 0.950000 Total energy: -377.559837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.559837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.764037 (E_RNA) where: Base-Base interactions energy: -254.088 where: short stacking energy: -115.167 Base-Backbone interact. energy: -0.027 local terms energy: -123.648635 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -37.886 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: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -379.185547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.185547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.277099 (E_RNA) where: Base-Base interactions energy: -257.781 where: short stacking energy: -118.866 Base-Backbone interact. energy: -0.636 local terms energy: -120.860140 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -370.547035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.547035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.951940 (E_RNA) where: Base-Base interactions energy: -247.135 where: short stacking energy: -106.906 Base-Backbone interact. energy: -0.022 local terms energy: -123.795373 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -31.581 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: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -356.590400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.590400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.827030 (E_RNA) where: Base-Base interactions energy: -245.609 where: short stacking energy: -106.986 Base-Backbone interact. energy: -0.083 local terms energy: -111.135569 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -31.532 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -366.437732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.437732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.606822 (E_RNA) where: Base-Base interactions energy: -240.646 where: short stacking energy: -103.448 Base-Backbone interact. energy: -1.149 local terms energy: -124.811401 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -342.014212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.014212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.265194 (E_RNA) where: Base-Base interactions energy: -232.516 where: short stacking energy: -97.436 Base-Backbone interact. energy: 0.716 local terms energy: -110.465128 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -31.317 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: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -340.686397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.686397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.076209 (E_RNA) where: Base-Base interactions energy: -238.036 where: short stacking energy: -94.637 Base-Backbone interact. energy: 2.165 local terms energy: -105.205469 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -33.377 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: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -338.129110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.129110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.251825 (E_RNA) where: Base-Base interactions energy: -222.128 where: short stacking energy: -91.683 Base-Backbone interact. energy: -0.812 local terms energy: -115.312009 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -317.515621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.515621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.801739 (E_RNA) where: Base-Base interactions energy: -219.009 where: short stacking energy: -100.168 Base-Backbone interact. energy: -0.097 local terms energy: -98.696313 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -28.417 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -390.918450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.918450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.931144 (E_RNA) where: Base-Base interactions energy: -269.416 where: short stacking energy: -112.020 Base-Backbone interact. energy: -0.754 local terms energy: -120.761002 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -375.383168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.383168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.477779 (E_RNA) where: Base-Base interactions energy: -246.553 where: short stacking energy: -108.892 Base-Backbone interact. energy: -0.998 local terms energy: -127.926779 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -379.435289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.435289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.608602 (E_RNA) where: Base-Base interactions energy: -258.238 where: short stacking energy: -114.589 Base-Backbone interact. energy: -0.672 local terms energy: -120.698061 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -370.909884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.909884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.150826 (E_RNA) where: Base-Base interactions energy: -252.402 where: short stacking energy: -105.984 Base-Backbone interact. energy: -0.665 local terms energy: -118.083434 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -32.322 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: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -370.391585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.391585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.641343 (E_RNA) where: Base-Base interactions energy: -244.455 where: short stacking energy: -115.278 Base-Backbone interact. energy: -0.969 local terms energy: -125.217731 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -35.364 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: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -354.447227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.447227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.510062 (E_RNA) where: Base-Base interactions energy: -240.732 where: short stacking energy: -96.568 Base-Backbone interact. energy: -0.044 local terms energy: -113.734142 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -350.719043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.719043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.859440 (E_RNA) where: Base-Base interactions energy: -239.322 where: short stacking energy: -103.815 Base-Backbone interact. energy: -0.246 local terms energy: -111.291155 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -33.657 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: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -327.577459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.577459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.992730 (E_RNA) where: Base-Base interactions energy: -219.987 where: short stacking energy: -96.167 Base-Backbone interact. energy: -0.261 local terms energy: -107.745163 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -337.399203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.399203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.957939 (E_RNA) where: Base-Base interactions energy: -231.653 where: short stacking energy: -98.257 Base-Backbone interact. energy: -0.091 local terms energy: -106.214241 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -28.654 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: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -304.370372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.370372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.163203 (E_RNA) where: Base-Base interactions energy: -200.635 where: short stacking energy: -76.223 Base-Backbone interact. energy: -0.149 local terms energy: -104.378673 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -23.513 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: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -381.557462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.557462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.630524 (E_RNA) where: Base-Base interactions energy: -264.013 where: short stacking energy: -115.314 Base-Backbone interact. energy: 0.346 local terms energy: -117.963449 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -35.194 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: 186 Temperature: 0.950000 Total energy: -385.339104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.339104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.793368 (E_RNA) where: Base-Base interactions energy: -258.612 where: short stacking energy: -115.672 Base-Backbone interact. energy: -0.198 local terms energy: -126.982973 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -381.734626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.734626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.174281 (E_RNA) where: Base-Base interactions energy: -255.756 where: short stacking energy: -115.843 Base-Backbone interact. energy: -0.364 local terms energy: -126.054414 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -38.434 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: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -377.003470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.003470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.145404 (E_RNA) where: Base-Base interactions energy: -253.955 where: short stacking energy: -113.246 Base-Backbone interact. energy: -0.728 local terms energy: -122.462479 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -352.019140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.019140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.229816 (E_RNA) where: Base-Base interactions energy: -239.874 where: short stacking energy: -104.048 Base-Backbone interact. energy: -0.001 local terms energy: -112.354458 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -29.726 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: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -356.821725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.821725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.054772 (E_RNA) where: Base-Base interactions energy: -240.814 where: short stacking energy: -105.200 Base-Backbone interact. energy: -0.438 local terms energy: -115.803554 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -30.035 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: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -316.495069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.495069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.797343 (E_RNA) where: Base-Base interactions energy: -219.611 where: short stacking energy: -89.473 Base-Backbone interact. energy: -0.003 local terms energy: -97.183114 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -29.550 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: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -335.219619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.219619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.041302 (E_RNA) where: Base-Base interactions energy: -229.787 where: short stacking energy: -101.720 Base-Backbone interact. energy: -0.058 local terms energy: -106.196394 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -31.510 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -350.800483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.800483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.978120 (E_RNA) where: Base-Base interactions energy: -246.106 where: short stacking energy: -114.000 Base-Backbone interact. energy: 1.947 local terms energy: -106.819433 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -30.816 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: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -326.209941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.209941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.377206 (E_RNA) where: Base-Base interactions energy: -227.092 where: short stacking energy: -100.648 Base-Backbone interact. energy: -0.107 local terms energy: -99.178221 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -24.275 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: 187 Temperature: 0.900000 Total energy: -384.221504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.221504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.380877 (E_RNA) where: Base-Base interactions energy: -257.356 where: short stacking energy: -110.343 Base-Backbone interact. energy: 0.721 local terms energy: -127.746311 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -388.542091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.542091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.868669 (E_RNA) where: Base-Base interactions energy: -271.903 where: short stacking energy: -124.135 Base-Backbone interact. energy: -0.002 local terms energy: -116.963180 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -377.586456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.586456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.900286 (E_RNA) where: Base-Base interactions energy: -261.116 where: short stacking energy: -115.844 Base-Backbone interact. energy: -0.594 local terms energy: -116.190616 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -31.509 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: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -366.904167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.904167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.007875 (E_RNA) where: Base-Base interactions energy: -243.616 where: short stacking energy: -106.631 Base-Backbone interact. energy: -1.292 local terms energy: -122.100074 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -32.133 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: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -365.672679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.672679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.858921 (E_RNA) where: Base-Base interactions energy: -253.884 where: short stacking energy: -113.463 Base-Backbone interact. energy: -0.004 local terms energy: -111.971535 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -37.223 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: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -356.114821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.114821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.314120 (E_RNA) where: Base-Base interactions energy: -244.942 where: short stacking energy: -99.493 Base-Backbone interact. energy: -1.164 local terms energy: -110.208089 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -31.634 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -354.618911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.618911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.092379 (E_RNA) where: Base-Base interactions energy: -231.244 where: short stacking energy: -95.944 Base-Backbone interact. energy: 0.033 local terms energy: -123.880937 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -35.203 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: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -332.129769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.129769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.258680 (E_RNA) where: Base-Base interactions energy: -221.075 where: short stacking energy: -92.284 Base-Backbone interact. energy: -0.891 local terms energy: -110.292447 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -30.779 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: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -331.965194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.965194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.415398 (E_RNA) where: Base-Base interactions energy: -237.159 where: short stacking energy: -98.852 Base-Backbone interact. energy: -0.023 local terms energy: -95.233452 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -13.065 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -33.638 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: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -327.857865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.857865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.067572 (E_RNA) where: Base-Base interactions energy: -225.173 where: short stacking energy: -96.904 Base-Backbone interact. energy: -0.100 local terms energy: -102.793949 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -32.695 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: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -389.515078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.515078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.740947 (E_RNA) where: Base-Base interactions energy: -261.451 where: short stacking energy: -119.221 Base-Backbone interact. energy: -0.679 local terms energy: -127.610883 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -37.163 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: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -393.282738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.282738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.587147 (E_RNA) where: Base-Base interactions energy: -265.975 where: short stacking energy: -114.414 Base-Backbone interact. energy: -1.183 local terms energy: -126.429203 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -393.882529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.882529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.341367 (E_RNA) where: Base-Base interactions energy: -266.069 where: short stacking energy: -121.603 Base-Backbone interact. energy: -0.399 local terms energy: -127.873713 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -367.945587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.945587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.368618 (E_RNA) where: Base-Base interactions energy: -262.994 where: short stacking energy: -118.563 Base-Backbone interact. energy: -0.615 local terms energy: -104.759521 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -358.723107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.723107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.250072 (E_RNA) where: Base-Base interactions energy: -248.453 where: short stacking energy: -104.137 Base-Backbone interact. energy: 0.130 local terms energy: -110.927470 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -29.550 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: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -354.106127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.106127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.529338 (E_RNA) where: Base-Base interactions energy: -243.649 where: short stacking energy: -106.991 Base-Backbone interact. energy: -0.722 local terms energy: -110.157717 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -33.821 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: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -363.072423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.072423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.460552 (E_RNA) where: Base-Base interactions energy: -248.479 where: short stacking energy: -113.268 Base-Backbone interact. energy: -0.007 local terms energy: -114.974219 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -35.461 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: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -346.415926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.415926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.937563 (E_RNA) where: Base-Base interactions energy: -230.167 where: short stacking energy: -98.485 Base-Backbone interact. energy: -0.096 local terms energy: -116.674932 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -29.219 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -335.198824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.198824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.316763 (E_RNA) where: Base-Base interactions energy: -232.228 where: short stacking energy: -99.274 Base-Backbone interact. energy: 0.644 local terms energy: -103.732111 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -26.882 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -300.587131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.587131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.696473 (E_RNA) where: Base-Base interactions energy: -213.623 where: short stacking energy: -84.716 Base-Backbone interact. energy: -0.889 local terms energy: -86.185157 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -19.167 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: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -392.144268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.144268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.493921 (E_RNA) where: Base-Base interactions energy: -260.489 where: short stacking energy: -115.178 Base-Backbone interact. energy: -0.254 local terms energy: -131.750677 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -37.465 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: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -383.398948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.398948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.560351 (E_RNA) where: Base-Base interactions energy: -259.840 where: short stacking energy: -120.658 Base-Backbone interact. energy: -0.100 local terms energy: -123.619815 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -372.048623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.048623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.306402 (E_RNA) where: Base-Base interactions energy: -256.170 where: short stacking energy: -115.925 Base-Backbone interact. energy: -0.923 local terms energy: -115.213289 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -369.352875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.352875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.381262 (E_RNA) where: Base-Base interactions energy: -257.849 where: short stacking energy: -115.488 Base-Backbone interact. energy: -0.006 local terms energy: -111.525779 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -367.258869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.258869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.461728 (E_RNA) where: Base-Base interactions energy: -246.098 where: short stacking energy: -108.565 Base-Backbone interact. energy: -2.090 local terms energy: -119.273758 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -354.365159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.365159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.814411 (E_RNA) where: Base-Base interactions energy: -238.139 where: short stacking energy: -103.953 Base-Backbone interact. energy: -0.173 local terms energy: -116.502300 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -37.005 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: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -357.883224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.883224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.203342 (E_RNA) where: Base-Base interactions energy: -246.615 where: short stacking energy: -107.226 Base-Backbone interact. energy: -0.597 local terms energy: -110.990527 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -349.590005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.590005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.013227 (E_RNA) where: Base-Base interactions energy: -243.097 where: short stacking energy: -106.860 Base-Backbone interact. energy: -0.083 local terms energy: -106.833816 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -354.701155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.701155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.848998 (E_RNA) where: Base-Base interactions energy: -243.015 where: short stacking energy: -107.014 Base-Backbone interact. energy: -0.871 local terms energy: -110.963904 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -301.968288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.968288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.189022 (E_RNA) where: Base-Base interactions energy: -211.159 where: short stacking energy: -95.595 Base-Backbone interact. energy: -0.088 local terms energy: -90.941598 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -398.356963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.356963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.531568 (E_RNA) where: Base-Base interactions energy: -264.585 where: short stacking energy: -126.404 Base-Backbone interact. energy: -0.617 local terms energy: -133.329386 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -380.658411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.658411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.915736 (E_RNA) where: Base-Base interactions energy: -261.878 where: short stacking energy: -116.987 Base-Backbone interact. energy: -0.066 local terms energy: -118.971568 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -392.363771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.363771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.497241 (E_RNA) where: Base-Base interactions energy: -268.527 where: short stacking energy: -118.272 Base-Backbone interact. energy: -0.267 local terms energy: -123.703168 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -33.389 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: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -372.399757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.399757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.468572 (E_RNA) where: Base-Base interactions energy: -245.901 where: short stacking energy: -112.999 Base-Backbone interact. energy: -0.386 local terms energy: -126.182235 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -363.672375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.672375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.934690 (E_RNA) where: Base-Base interactions energy: -240.826 where: short stacking energy: -112.469 Base-Backbone interact. energy: -0.005 local terms energy: -123.103808 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -361.573408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.573408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.814592 (E_RNA) where: Base-Base interactions energy: -246.350 where: short stacking energy: -109.803 Base-Backbone interact. energy: -0.212 local terms energy: -115.253132 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -30.614 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: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -347.628267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.628267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.710959 (E_RNA) where: Base-Base interactions energy: -235.021 where: short stacking energy: -100.440 Base-Backbone interact. energy: 0.271 local terms energy: -112.960565 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -32.145 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: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -350.828750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.828750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.332827 (E_RNA) where: Base-Base interactions energy: -237.058 where: short stacking energy: -99.906 Base-Backbone interact. energy: -0.827 local terms energy: -113.448068 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -32.659 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: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -335.121557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.121557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.781847 (E_RNA) where: Base-Base interactions energy: -226.557 where: short stacking energy: -104.617 Base-Backbone interact. energy: -0.791 local terms energy: -108.433476 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -28.936 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: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -274.456403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.456403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.500875 (E_RNA) where: Base-Base interactions energy: -190.592 where: short stacking energy: -82.544 Base-Backbone interact. energy: -0.199 local terms energy: -84.709385 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -401.800250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.800250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.852769 (E_RNA) where: Base-Base interactions energy: -270.101 where: short stacking energy: -122.811 Base-Backbone interact. energy: -0.010 local terms energy: -131.742328 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -379.374784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.374784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.503574 (E_RNA) where: Base-Base interactions energy: -257.165 where: short stacking energy: -116.626 Base-Backbone interact. energy: -0.033 local terms energy: -122.305391 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -33.516 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -390.371090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.371090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.566914 (E_RNA) where: Base-Base interactions energy: -264.128 where: short stacking energy: -110.009 Base-Backbone interact. energy: -0.239 local terms energy: -126.200235 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -35.994 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: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -361.557328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.557328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.819685 (E_RNA) where: Base-Base interactions energy: -246.200 where: short stacking energy: -116.029 Base-Backbone interact. energy: -0.056 local terms energy: -115.563784 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -356.726600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.726600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.875778 (E_RNA) where: Base-Base interactions energy: -238.962 where: short stacking energy: -110.238 Base-Backbone interact. energy: -0.029 local terms energy: -117.884409 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -38.039 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: 191 Temperature: 1.150000 Total energy: -357.187559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.187559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.600750 (E_RNA) where: Base-Base interactions energy: -241.431 where: short stacking energy: -108.503 Base-Backbone interact. energy: -0.005 local terms energy: -116.164459 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -35.228 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: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -349.591006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.591006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.961479 (E_RNA) where: Base-Base interactions energy: -236.752 where: short stacking energy: -105.624 Base-Backbone interact. energy: -0.009 local terms energy: -113.200452 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -33.652 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -339.238370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.238370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.495961 (E_RNA) where: Base-Base interactions energy: -230.491 where: short stacking energy: -96.313 Base-Backbone interact. energy: -0.351 local terms energy: -108.654080 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -320.837651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.837651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.960123 (E_RNA) where: Base-Base interactions energy: -223.874 where: short stacking energy: -99.697 Base-Backbone interact. energy: 3.335 local terms energy: -100.421528 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -267.725042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.725042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.621739 (E_RNA) where: Base-Base interactions energy: -178.557 where: short stacking energy: -79.241 Base-Backbone interact. energy: -0.140 local terms energy: -91.924755 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -383.891811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.891811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.990228 (E_RNA) where: Base-Base interactions energy: -263.956 where: short stacking energy: -112.858 Base-Backbone interact. energy: -0.817 local terms energy: -119.217740 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -33.625 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -387.841903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.841903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.068817 (E_RNA) where: Base-Base interactions energy: -264.334 where: short stacking energy: -115.386 Base-Backbone interact. energy: -0.407 local terms energy: -123.328217 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -370.338862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.338862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.625747 (E_RNA) where: Base-Base interactions energy: -260.192 where: short stacking energy: -115.017 Base-Backbone interact. energy: -0.438 local terms energy: -109.995514 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -34.994 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: 192 Temperature: 1.050000 Total energy: -369.071591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.071591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.421336 (E_RNA) where: Base-Base interactions energy: -245.657 where: short stacking energy: -113.569 Base-Backbone interact. energy: -0.316 local terms energy: -123.448558 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -359.237394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.237394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.466717 (E_RNA) where: Base-Base interactions energy: -241.234 where: short stacking energy: -109.533 Base-Backbone interact. energy: -1.293 local terms energy: -116.939710 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -346.412239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.412239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.708711 (E_RNA) where: Base-Base interactions energy: -237.769 where: short stacking energy: -90.225 Base-Backbone interact. energy: -0.626 local terms energy: -108.314062 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -25.399 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: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -356.363755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.363755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.467688 (E_RNA) where: Base-Base interactions energy: -233.911 where: short stacking energy: -109.441 Base-Backbone interact. energy: -0.654 local terms energy: -121.902414 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -33.382 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: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -351.002649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.002649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.715332 (E_RNA) where: Base-Base interactions energy: -240.519 where: short stacking energy: -102.246 Base-Backbone interact. energy: -0.019 local terms energy: -111.176938 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -284.205305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.205305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.171380 (E_RNA) where: Base-Base interactions energy: -184.995 where: short stacking energy: -80.552 Base-Backbone interact. energy: -0.372 local terms energy: -103.804231 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -20.217 Dist. restrs. and SS energy: 4.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -313.474843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.474843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.883337 (E_RNA) where: Base-Base interactions energy: -218.478 where: short stacking energy: -96.882 Base-Backbone interact. energy: 1.069 local terms energy: -100.474406 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -30.126 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -390.286949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.286949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.389714 (E_RNA) where: Base-Base interactions energy: -262.291 where: short stacking energy: -116.585 Base-Backbone interact. energy: -0.360 local terms energy: -127.737986 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -35.298 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: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -386.917888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.917888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.018367 (E_RNA) where: Base-Base interactions energy: -259.605 where: short stacking energy: -113.536 Base-Backbone interact. energy: -3.331 local terms energy: -124.082952 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -384.946739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.946739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.946739 (E_RNA) where: Base-Base interactions energy: -260.773 where: short stacking energy: -119.663 Base-Backbone interact. energy: -1.639 local terms energy: -122.534943 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -37.840 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: 193 Temperature: 1.050000 Total energy: -372.656059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.656059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.777891 (E_RNA) where: Base-Base interactions energy: -251.160 where: short stacking energy: -113.956 Base-Backbone interact. energy: -0.003 local terms energy: -121.614908 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -33.710 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: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -362.657761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.657761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.668432 (E_RNA) where: Base-Base interactions energy: -243.015 where: short stacking energy: -105.797 Base-Backbone interact. energy: -0.018 local terms energy: -119.634699 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -32.196 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -345.003910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.003910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.004743 (E_RNA) where: Base-Base interactions energy: -237.545 where: short stacking energy: -98.600 Base-Backbone interact. energy: -0.249 local terms energy: -107.210739 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -32.429 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: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -368.403054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.403054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.573444 (E_RNA) where: Base-Base interactions energy: -251.481 where: short stacking energy: -115.064 Base-Backbone interact. energy: -0.496 local terms energy: -116.596289 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -37.190 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: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -340.431438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.431438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.541310 (E_RNA) where: Base-Base interactions energy: -237.170 where: short stacking energy: -104.039 Base-Backbone interact. energy: 1.235 local terms energy: -104.605903 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -26.435 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: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -294.065618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.065618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.302491 (E_RNA) where: Base-Base interactions energy: -202.901 where: short stacking energy: -79.558 Base-Backbone interact. energy: -0.737 local terms energy: -97.663796 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -21.470 Dist. restrs. and SS energy: 7.237 (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: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -322.944781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.944781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.124389 (E_RNA) where: Base-Base interactions energy: -222.134 where: short stacking energy: -101.101 Base-Backbone interact. energy: -0.043 local terms energy: -100.946898 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -31.934 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -399.233379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.233379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.483231 (E_RNA) where: Base-Base interactions energy: -272.045 where: short stacking energy: -127.211 Base-Backbone interact. energy: -1.678 local terms energy: -125.759713 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -386.997963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.997963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.304345 (E_RNA) where: Base-Base interactions energy: -257.556 where: short stacking energy: -118.944 Base-Backbone interact. energy: -0.025 local terms energy: -129.722814 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -390.752315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.752315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.768895 (E_RNA) where: Base-Base interactions energy: -263.177 where: short stacking energy: -118.308 Base-Backbone interact. energy: -1.479 local terms energy: -126.113160 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -370.786488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.786488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.863654 (E_RNA) where: Base-Base interactions energy: -244.138 where: short stacking energy: -114.084 Base-Backbone interact. energy: -0.020 local terms energy: -126.705710 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -358.421795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.421795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.480656 (E_RNA) where: Base-Base interactions energy: -247.825 where: short stacking energy: -106.997 Base-Backbone interact. energy: -0.172 local terms energy: -110.484469 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -351.404654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.404654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.479981 (E_RNA) where: Base-Base interactions energy: -235.694 where: short stacking energy: -102.926 Base-Backbone interact. energy: -0.114 local terms energy: -115.671520 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -28.103 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: 194 Temperature: 1.200000 Total energy: -349.787817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.787817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.050260 (E_RNA) where: Base-Base interactions energy: -234.881 where: short stacking energy: -106.292 Base-Backbone interact. energy: -0.347 local terms energy: -114.822885 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -339.516085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.516085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.251948 (E_RNA) where: Base-Base interactions energy: -225.012 where: short stacking energy: -96.973 Base-Backbone interact. energy: -0.145 local terms energy: -115.095177 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -30.770 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -335.774932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.774932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.058065 (E_RNA) where: Base-Base interactions energy: -222.761 where: short stacking energy: -94.842 Base-Backbone interact. energy: -0.106 local terms energy: -113.191022 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -28.283 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: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -275.030239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.030239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.155611 (E_RNA) where: Base-Base interactions energy: -193.731 where: short stacking energy: -83.181 Base-Backbone interact. energy: 1.119 local terms energy: -90.543257 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -25.406 Dist. restrs. and SS energy: 8.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -395.234719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.234719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.310694 (E_RNA) where: Base-Base interactions energy: -268.144 where: short stacking energy: -122.471 Base-Backbone interact. energy: -0.041 local terms energy: -127.125772 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -37.957 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: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -386.939961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.939961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.181614 (E_RNA) where: Base-Base interactions energy: -262.197 where: short stacking energy: -119.147 Base-Backbone interact. energy: -0.346 local terms energy: -124.638649 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -40.215 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: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -376.535893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.535893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.024224 (E_RNA) where: Base-Base interactions energy: -259.371 where: short stacking energy: -108.788 Base-Backbone interact. energy: -0.005 local terms energy: -117.648723 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -31.121 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: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -358.582931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.582931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.707073 (E_RNA) where: Base-Base interactions energy: -248.129 where: short stacking energy: -104.422 Base-Backbone interact. energy: -0.585 local terms energy: -109.992762 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -32.577 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -357.162139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.162139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.539410 (E_RNA) where: Base-Base interactions energy: -240.503 where: short stacking energy: -109.765 Base-Backbone interact. energy: -0.011 local terms energy: -117.025780 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -355.779898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.779898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.996437 (E_RNA) where: Base-Base interactions energy: -241.249 where: short stacking energy: -107.582 Base-Backbone interact. energy: -0.043 local terms energy: -114.705157 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -346.983713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.983713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.405525 (E_RNA) where: Base-Base interactions energy: -236.013 where: short stacking energy: -102.904 Base-Backbone interact. energy: 0.440 local terms energy: -111.831883 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -32.182 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: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -351.739260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.739260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.876991 (E_RNA) where: Base-Base interactions energy: -244.201 where: short stacking energy: -112.716 Base-Backbone interact. energy: -0.008 local terms energy: -107.668713 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -13.124 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -343.751813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.751813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.043864 (E_RNA) where: Base-Base interactions energy: -239.491 where: short stacking energy: -107.684 Base-Backbone interact. energy: -0.215 local terms energy: -104.337981 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -32.586 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: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -269.047020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.047020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.548768 (E_RNA) where: Base-Base interactions energy: -183.271 where: short stacking energy: -69.313 Base-Backbone interact. energy: 0.424 local terms energy: -90.701470 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -15.959 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -391.166189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.166189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.186244 (E_RNA) where: Base-Base interactions energy: -264.843 where: short stacking energy: -122.474 Base-Backbone interact. energy: -0.391 local terms energy: -125.951652 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -34.571 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: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -391.759286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.759286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.024789 (E_RNA) where: Base-Base interactions energy: -259.922 where: short stacking energy: -114.981 Base-Backbone interact. energy: -0.039 local terms energy: -132.063339 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -383.625476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.625476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.788201 (E_RNA) where: Base-Base interactions energy: -261.639 where: short stacking energy: -112.048 Base-Backbone interact. energy: -0.007 local terms energy: -122.142260 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -369.484808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.484808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.520502 (E_RNA) where: Base-Base interactions energy: -246.962 where: short stacking energy: -112.738 Base-Backbone interact. energy: -0.043 local terms energy: -122.515668 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -358.301011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.301011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.384779 (E_RNA) where: Base-Base interactions energy: -242.912 where: short stacking energy: -108.051 Base-Backbone interact. energy: 0.139 local terms energy: -115.611393 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -33.526 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: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -355.151918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.151918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.322815 (E_RNA) where: Base-Base interactions energy: -251.996 where: short stacking energy: -114.594 Base-Backbone interact. energy: -0.003 local terms energy: -103.323823 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -349.631436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.631436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.768455 (E_RNA) where: Base-Base interactions energy: -242.828 where: short stacking energy: -101.799 Base-Backbone interact. energy: -0.031 local terms energy: -106.909827 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -33.643 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -336.691675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.691675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.772301 (E_RNA) where: Base-Base interactions energy: -229.814 where: short stacking energy: -101.138 Base-Backbone interact. energy: -1.581 local terms energy: -105.377543 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -32.814 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: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -334.036840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.036840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.625933 (E_RNA) where: Base-Base interactions energy: -226.566 where: short stacking energy: -97.419 Base-Backbone interact. energy: -0.126 local terms energy: -107.933203 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -272.509907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.509907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.989291 (E_RNA) where: Base-Base interactions energy: -187.072 where: short stacking energy: -67.356 Base-Backbone interact. energy: 1.290 local terms energy: -87.207640 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -12.141 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -392.607283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.607283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.819401 (E_RNA) where: Base-Base interactions energy: -268.785 where: short stacking energy: -118.951 Base-Backbone interact. energy: -0.723 local terms energy: -123.310846 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -387.591030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.591030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.666287 (E_RNA) where: Base-Base interactions energy: -271.310 where: short stacking energy: -120.328 Base-Backbone interact. energy: -0.035 local terms energy: -116.320512 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -35.913 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: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -373.047979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.047979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.141449 (E_RNA) where: Base-Base interactions energy: -263.083 where: short stacking energy: -116.065 Base-Backbone interact. energy: -0.068 local terms energy: -109.990408 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -33.779 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -372.830264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.830264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.876557 (E_RNA) where: Base-Base interactions energy: -245.773 where: short stacking energy: -110.939 Base-Backbone interact. energy: -0.702 local terms energy: -126.401216 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -37.042 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: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -365.704673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.704673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.865091 (E_RNA) where: Base-Base interactions energy: -252.169 where: short stacking energy: -116.351 Base-Backbone interact. energy: -0.044 local terms energy: -113.651784 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -34.194 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: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -349.446268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.446268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.840321 (E_RNA) where: Base-Base interactions energy: -230.122 where: short stacking energy: -99.202 Base-Backbone interact. energy: -0.120 local terms energy: -119.598144 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -32.907 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -342.962846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.962846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.783847 (E_RNA) where: Base-Base interactions energy: -233.009 where: short stacking energy: -111.010 Base-Backbone interact. energy: -0.322 local terms energy: -110.453013 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -35.950 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: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -337.074309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.074309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.211066 (E_RNA) where: Base-Base interactions energy: -232.186 where: short stacking energy: -93.470 Base-Backbone interact. energy: -0.640 local terms energy: -104.384530 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -335.301036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.301036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.914080 (E_RNA) where: Base-Base interactions energy: -232.339 where: short stacking energy: -99.978 Base-Backbone interact. energy: -0.666 local terms energy: -102.909399 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -31.552 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: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -299.263629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.263629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.879535 (E_RNA) where: Base-Base interactions energy: -207.398 where: short stacking energy: -86.896 Base-Backbone interact. energy: -0.282 local terms energy: -92.199355 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -386.449198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.449198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.499412 (E_RNA) where: Base-Base interactions energy: -261.899 where: short stacking energy: -116.037 Base-Backbone interact. energy: -0.003 local terms energy: -124.597881 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -380.742590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.742590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.913145 (E_RNA) where: Base-Base interactions energy: -259.160 where: short stacking energy: -115.900 Base-Backbone interact. energy: -0.041 local terms energy: -121.711669 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -38.454 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: 198 Temperature: 1.000000 Total energy: -377.995645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.995645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.030810 (E_RNA) where: Base-Base interactions energy: -252.591 where: short stacking energy: -112.540 Base-Backbone interact. energy: -1.167 local terms energy: -124.272742 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -375.444922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.444922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.727654 (E_RNA) where: Base-Base interactions energy: -250.164 where: short stacking energy: -105.652 Base-Backbone interact. energy: -0.439 local terms energy: -125.124777 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -374.512384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.512384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.688280 (E_RNA) where: Base-Base interactions energy: -256.026 where: short stacking energy: -102.897 Base-Backbone interact. energy: -0.230 local terms energy: -118.433085 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -34.999 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: 198 Temperature: 1.150000 Total energy: -362.843269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.843269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.067342 (E_RNA) where: Base-Base interactions energy: -256.843 where: short stacking energy: -115.251 Base-Backbone interact. energy: -0.315 local terms energy: -105.909912 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -346.132785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.132785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.670297 (E_RNA) where: Base-Base interactions energy: -244.914 where: short stacking energy: -102.982 Base-Backbone interact. energy: -0.032 local terms energy: -101.724955 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -32.279 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: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -359.404210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.404210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.700078 (E_RNA) where: Base-Base interactions energy: -241.797 where: short stacking energy: -103.033 Base-Backbone interact. energy: -0.050 local terms energy: -117.853532 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -31.405 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: 198 Temperature: 1.300000 Total energy: -332.294796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.294796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.529832 (E_RNA) where: Base-Base interactions energy: -232.876 where: short stacking energy: -98.878 Base-Backbone interact. energy: -0.070 local terms energy: -99.583827 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -299.404994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.404994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.662485 (E_RNA) where: Base-Base interactions energy: -195.488 where: short stacking energy: -95.095 Base-Backbone interact. energy: -0.827 local terms energy: -106.347777 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -390.853936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.853936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.998894 (E_RNA) where: Base-Base interactions energy: -267.320 where: short stacking energy: -111.173 Base-Backbone interact. energy: -0.377 local terms energy: -123.301821 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -36.563 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: 199 Temperature: 0.950000 Total energy: -390.261599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.261599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.399142 (E_RNA) where: Base-Base interactions energy: -262.440 where: short stacking energy: -118.839 Base-Backbone interact. energy: -1.413 local terms energy: -126.546422 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -36.914 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: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -382.551267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.551267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.551267 (E_RNA) where: Base-Base interactions energy: -256.820 where: short stacking energy: -110.905 Base-Backbone interact. energy: -1.773 local terms energy: -123.958671 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -36.474 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: 199 Temperature: 1.050000 Total energy: -369.299970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.299970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.513197 (E_RNA) where: Base-Base interactions energy: -253.521 where: short stacking energy: -115.823 Base-Backbone interact. energy: -0.243 local terms energy: -115.749674 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -364.510230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.510230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.780820 (E_RNA) where: Base-Base interactions energy: -248.944 where: short stacking energy: -108.027 Base-Backbone interact. energy: -0.043 local terms energy: -115.794757 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -351.760223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.760223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.998192 (E_RNA) where: Base-Base interactions energy: -243.332 where: short stacking energy: -108.127 Base-Backbone interact. energy: 0.266 local terms energy: -108.932170 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -30.056 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -340.849498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.849498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.910035 (E_RNA) where: Base-Base interactions energy: -228.722 where: short stacking energy: -96.897 Base-Backbone interact. energy: 0.195 local terms energy: -112.383165 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -25.086 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: 199 Temperature: 1.250000 Total energy: -345.591378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.591378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.958468 (E_RNA) where: Base-Base interactions energy: -232.227 where: short stacking energy: -104.345 Base-Backbone interact. energy: -0.757 local terms energy: -112.975174 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -308.805755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.805755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.943984 (E_RNA) where: Base-Base interactions energy: -205.871 where: short stacking energy: -84.895 Base-Backbone interact. energy: -0.087 local terms energy: -102.986593 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -31.325 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: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -275.074350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.074350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.138018 (E_RNA) where: Base-Base interactions energy: -187.381 where: short stacking energy: -77.627 Base-Backbone interact. energy: -0.403 local terms energy: -91.353525 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -384.878832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.878832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.223562 (E_RNA) where: Base-Base interactions energy: -255.696 where: short stacking energy: -113.987 Base-Backbone interact. energy: -0.002 local terms energy: -129.525855 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -37.964 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: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -387.469749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.469749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.504809 (E_RNA) where: Base-Base interactions energy: -270.677 where: short stacking energy: -116.908 Base-Backbone interact. energy: -0.046 local terms energy: -116.782317 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -371.989559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.989559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.033060 (E_RNA) where: Base-Base interactions energy: -259.258 where: short stacking energy: -115.838 Base-Backbone interact. energy: -1.269 local terms energy: -111.506473 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -34.734 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: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -370.013879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.013879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.123052 (E_RNA) where: Base-Base interactions energy: -257.116 where: short stacking energy: -113.917 Base-Backbone interact. energy: -0.616 local terms energy: -112.391675 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -33.450 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: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -361.927919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.927919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.385732 (E_RNA) where: Base-Base interactions energy: -248.755 where: short stacking energy: -114.310 Base-Backbone interact. energy: -0.015 local terms energy: -113.615442 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -345.948566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.948566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.087261 (E_RNA) where: Base-Base interactions energy: -229.741 where: short stacking energy: -91.299 Base-Backbone interact. energy: -0.627 local terms energy: -116.719919 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -29.361 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -343.428043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.428043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.803169 (E_RNA) where: Base-Base interactions energy: -234.331 where: short stacking energy: -107.476 Base-Backbone interact. energy: -0.498 local terms energy: -108.974327 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -329.468483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.468483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.772368 (E_RNA) where: Base-Base interactions energy: -229.790 where: short stacking energy: -98.674 Base-Backbone interact. energy: -0.297 local terms energy: -99.685651 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -33.685 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: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -319.989231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.989231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.533949 (E_RNA) where: Base-Base interactions energy: -218.778 where: short stacking energy: -95.699 Base-Backbone interact. energy: -0.441 local terms energy: -101.315018 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -29.165 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: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -292.104274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.104274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.225957 (E_RNA) where: Base-Base interactions energy: -191.645 where: short stacking energy: -74.349 Base-Backbone interact. energy: -0.869 local terms energy: -104.711830 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -26.042 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -391.891150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.891150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.014964 (E_RNA) where: Base-Base interactions energy: -268.047 where: short stacking energy: -120.795 Base-Backbone interact. energy: -0.343 local terms energy: -123.625279 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -384.411194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.411194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.689980 (E_RNA) where: Base-Base interactions energy: -261.247 where: short stacking energy: -116.154 Base-Backbone interact. energy: -0.598 local terms energy: -122.844656 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -362.086624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.086624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.422818 (E_RNA) where: Base-Base interactions energy: -239.165 where: short stacking energy: -100.629 Base-Backbone interact. energy: -0.136 local terms energy: -123.122259 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -29.361 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -369.967848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.967848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.069797 (E_RNA) where: Base-Base interactions energy: -248.539 where: short stacking energy: -114.179 Base-Backbone interact. energy: -0.011 local terms energy: -122.519389 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -373.651612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.651612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.795746 (E_RNA) where: Base-Base interactions energy: -262.566 where: short stacking energy: -115.439 Base-Backbone interact. energy: -0.524 local terms energy: -110.705545 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -34.397 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: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -353.438009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.438009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.005264 (E_RNA) where: Base-Base interactions energy: -248.416 where: short stacking energy: -106.365 Base-Backbone interact. energy: -0.201 local terms energy: -105.387721 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -35.482 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: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -358.717641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.717641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.846712 (E_RNA) where: Base-Base interactions energy: -253.584 where: short stacking energy: -111.434 Base-Backbone interact. energy: -0.140 local terms energy: -105.122479 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -31.888 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: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -337.408612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.408612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.764021 (E_RNA) where: Base-Base interactions energy: -235.623 where: short stacking energy: -104.045 Base-Backbone interact. energy: -0.005 local terms energy: -102.136035 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -29.038 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: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -322.659584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.659584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.953687 (E_RNA) where: Base-Base interactions energy: -229.194 where: short stacking energy: -102.959 Base-Backbone interact. energy: -0.312 local terms energy: -93.448280 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -323.636866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.636866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.849472 (E_RNA) where: Base-Base interactions energy: -220.772 where: short stacking energy: -89.593 Base-Backbone interact. energy: -0.000 local terms energy: -103.076651 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -33.589 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: 202 Temperature: 0.900000 Total energy: -391.414881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.414881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.535340 (E_RNA) where: Base-Base interactions energy: -267.064 where: short stacking energy: -125.335 Base-Backbone interact. energy: -0.002 local terms energy: -124.468869 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -39.426 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: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -378.440523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.440523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.515909 (E_RNA) where: Base-Base interactions energy: -257.104 where: short stacking energy: -115.198 Base-Backbone interact. energy: -0.105 local terms energy: -121.307153 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -34.224 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: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -368.806317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.806317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.944463 (E_RNA) where: Base-Base interactions energy: -253.886 where: short stacking energy: -114.252 Base-Backbone interact. energy: -0.050 local terms energy: -115.008668 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -375.075358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.075358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.253017 (E_RNA) where: Base-Base interactions energy: -251.476 where: short stacking energy: -115.851 Base-Backbone interact. energy: -0.036 local terms energy: -123.741198 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -36.524 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: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -364.076240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.076240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.085940 (E_RNA) where: Base-Base interactions energy: -245.196 where: short stacking energy: -116.461 Base-Backbone interact. energy: 0.752 local terms energy: -119.641706 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -358.549732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.549732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.712484 (E_RNA) where: Base-Base interactions energy: -240.543 where: short stacking energy: -108.319 Base-Backbone interact. energy: -0.037 local terms energy: -118.132060 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -350.295736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.295736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.922642 (E_RNA) where: Base-Base interactions energy: -239.131 where: short stacking energy: -114.487 Base-Backbone interact. energy: -0.011 local terms energy: -111.779951 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -31.677 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: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -349.481574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.481574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.640545 (E_RNA) where: Base-Base interactions energy: -238.634 where: short stacking energy: -107.852 Base-Backbone interact. energy: 0.473 local terms energy: -111.480013 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -34.526 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: 202 Temperature: 1.300000 Total energy: -313.378700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.378700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.616348 (E_RNA) where: Base-Base interactions energy: -221.734 where: short stacking energy: -89.694 Base-Backbone interact. energy: 0.118 local terms energy: -92.000778 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -22.266 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: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -334.335439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.335439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.856717 (E_RNA) where: Base-Base interactions energy: -234.683 where: short stacking energy: -95.615 Base-Backbone interact. energy: -0.005 local terms energy: -100.169032 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -33.205 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: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -386.524806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.524806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.710870 (E_RNA) where: Base-Base interactions energy: -260.767 where: short stacking energy: -111.272 Base-Backbone interact. energy: -1.386 local terms energy: -124.557807 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -36.585 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: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -382.649852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.649852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.793304 (E_RNA) where: Base-Base interactions energy: -257.954 where: short stacking energy: -112.022 Base-Backbone interact. energy: -0.101 local terms energy: -124.738168 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -30.933 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -376.828128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.828128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.009665 (E_RNA) where: Base-Base interactions energy: -252.626 where: short stacking energy: -111.285 Base-Backbone interact. energy: -0.001 local terms energy: -124.382123 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -366.380257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.380257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.412374 (E_RNA) where: Base-Base interactions energy: -245.561 where: short stacking energy: -111.251 Base-Backbone interact. energy: 0.228 local terms energy: -121.079606 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -34.663 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: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -360.898249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.898249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.010785 (E_RNA) where: Base-Base interactions energy: -248.402 where: short stacking energy: -114.896 Base-Backbone interact. energy: -0.261 local terms energy: -112.347633 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -33.796 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: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -362.918264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.918264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.997601 (E_RNA) where: Base-Base interactions energy: -237.318 where: short stacking energy: -104.279 Base-Backbone interact. energy: -0.180 local terms energy: -125.499560 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -32.389 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: 203 Temperature: 1.200000 Total energy: -348.086096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.086096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.171299 (E_RNA) where: Base-Base interactions energy: -233.524 where: short stacking energy: -102.347 Base-Backbone interact. energy: -0.249 local terms energy: -114.398812 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -29.559 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: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -342.533739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.533739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.865670 (E_RNA) where: Base-Base interactions energy: -225.165 where: short stacking energy: -96.260 Base-Backbone interact. energy: -0.093 local terms energy: -117.607955 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -330.152972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.152972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.613197 (E_RNA) where: Base-Base interactions energy: -223.963 where: short stacking energy: -97.680 Base-Backbone interact. energy: 0.246 local terms energy: -106.896328 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -314.060102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.060102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.727657 (E_RNA) where: Base-Base interactions energy: -214.189 where: short stacking energy: -94.954 Base-Backbone interact. energy: -0.156 local terms energy: -100.382335 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -26.296 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -390.400170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.400170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.618576 (E_RNA) where: Base-Base interactions energy: -263.318 where: short stacking energy: -122.317 Base-Backbone interact. energy: -0.011 local terms energy: -127.289505 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -36.918 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: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -385.641580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.641580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.026289 (E_RNA) where: Base-Base interactions energy: -266.226 where: short stacking energy: -120.120 Base-Backbone interact. energy: -1.198 local terms energy: -118.602410 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -34.310 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -380.029655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.029655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.167445 (E_RNA) where: Base-Base interactions energy: -260.004 where: short stacking energy: -122.162 Base-Backbone interact. energy: -1.057 local terms energy: -119.106662 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -380.612951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.612951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.805524 (E_RNA) where: Base-Base interactions energy: -257.902 where: short stacking energy: -114.657 Base-Backbone interact. energy: -0.004 local terms energy: -122.900393 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -35.286 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: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -356.525817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.525817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.664302 (E_RNA) where: Base-Base interactions energy: -235.757 where: short stacking energy: -101.621 Base-Backbone interact. energy: -0.092 local terms energy: -120.815021 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -29.329 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: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -363.402420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.402420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.510293 (E_RNA) where: Base-Base interactions energy: -256.931 where: short stacking energy: -108.021 Base-Backbone interact. energy: -0.040 local terms energy: -106.539294 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -34.134 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: 204 Temperature: 1.200000 Total energy: -349.066044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.066044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.312600 (E_RNA) where: Base-Base interactions energy: -237.374 where: short stacking energy: -105.296 Base-Backbone interact. energy: -0.191 local terms energy: -111.747737 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -336.705557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.705557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.805574 (E_RNA) where: Base-Base interactions energy: -224.177 where: short stacking energy: -100.380 Base-Backbone interact. energy: -0.293 local terms energy: -112.335656 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -31.609 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -337.160628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.160628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.240537 (E_RNA) where: Base-Base interactions energy: -228.111 where: short stacking energy: -95.138 Base-Backbone interact. energy: -0.156 local terms energy: -108.973443 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -323.550194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.550194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.845054 (E_RNA) where: Base-Base interactions energy: -222.309 where: short stacking energy: -97.296 Base-Backbone interact. energy: 1.098 local terms energy: -102.634846 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -395.909564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.909564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.070948 (E_RNA) where: Base-Base interactions energy: -263.891 where: short stacking energy: -119.703 Base-Backbone interact. energy: -0.684 local terms energy: -131.495813 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -369.530885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.530885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.068457 (E_RNA) where: Base-Base interactions energy: -249.467 where: short stacking energy: -110.168 Base-Backbone interact. energy: -0.687 local terms energy: -119.914716 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -32.072 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: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -389.429254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.429254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.745257 (E_RNA) where: Base-Base interactions energy: -268.142 where: short stacking energy: -112.348 Base-Backbone interact. energy: -0.629 local terms energy: -120.974249 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -36.812 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: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -366.345886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.345886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.669926 (E_RNA) where: Base-Base interactions energy: -249.592 where: short stacking energy: -117.130 Base-Backbone interact. energy: -0.642 local terms energy: -116.436514 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -360.734827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.734827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.828686 (E_RNA) where: Base-Base interactions energy: -248.548 where: short stacking energy: -113.018 Base-Backbone interact. energy: -0.426 local terms energy: -111.854908 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -359.805293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.805293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.038985 (E_RNA) where: Base-Base interactions energy: -246.837 where: short stacking energy: -117.317 Base-Backbone interact. energy: -0.101 local terms energy: -113.101179 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -36.895 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: 205 Temperature: 1.200000 Total energy: -347.703395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.703395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.057338 (E_RNA) where: Base-Base interactions energy: -231.690 where: short stacking energy: -99.887 Base-Backbone interact. energy: -0.106 local terms energy: -116.261197 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -30.697 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: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -313.730471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.730471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.035754 (E_RNA) where: Base-Base interactions energy: -214.023 where: short stacking energy: -99.158 Base-Backbone interact. energy: 0.521 local terms energy: -100.534200 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -29.944 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: 205 Temperature: 1.300000 Total energy: -335.758641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.758641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.285946 (E_RNA) where: Base-Base interactions energy: -224.043 where: short stacking energy: -91.181 Base-Backbone interact. energy: 1.542 local terms energy: -113.784235 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -29.135 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -328.554250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.554250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.818656 (E_RNA) where: Base-Base interactions energy: -230.786 where: short stacking energy: -101.860 Base-Backbone interact. energy: -0.444 local terms energy: -97.589562 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -29.640 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: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -388.392134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.392134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.464669 (E_RNA) where: Base-Base interactions energy: -265.667 where: short stacking energy: -116.695 Base-Backbone interact. energy: -0.025 local terms energy: -122.772695 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -38.260 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: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -375.740912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.740912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.979828 (E_RNA) where: Base-Base interactions energy: -254.318 where: short stacking energy: -112.185 Base-Backbone interact. energy: -0.399 local terms energy: -121.262667 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -34.341 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: 206 Temperature: 1.000000 Total energy: -390.441732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.441732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.585101 (E_RNA) where: Base-Base interactions energy: -262.071 where: short stacking energy: -124.137 Base-Backbone interact. energy: -0.148 local terms energy: -128.366007 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -40.864 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: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -381.040641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.040641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.234799 (E_RNA) where: Base-Base interactions energy: -261.989 where: short stacking energy: -116.495 Base-Backbone interact. energy: -0.084 local terms energy: -119.161647 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -33.816 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -360.954657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.954657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.193631 (E_RNA) where: Base-Base interactions energy: -244.735 where: short stacking energy: -111.050 Base-Backbone interact. energy: -0.012 local terms energy: -116.446583 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -351.067958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.067958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.960905 (E_RNA) where: Base-Base interactions energy: -235.180 where: short stacking energy: -108.573 Base-Backbone interact. energy: -0.079 local terms energy: -116.701243 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -341.625574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.625574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.266294 (E_RNA) where: Base-Base interactions energy: -226.665 where: short stacking energy: -98.986 Base-Backbone interact. energy: -0.079 local terms energy: -115.521420 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -30.827 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -319.471589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.471589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.024159 (E_RNA) where: Base-Base interactions energy: -223.558 where: short stacking energy: -95.315 Base-Backbone interact. energy: -0.436 local terms energy: -98.030431 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -29.309 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -330.916436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.916436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.102372 (E_RNA) where: Base-Base interactions energy: -223.748 where: short stacking energy: -102.051 Base-Backbone interact. energy: 1.668 local terms energy: -109.021754 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -31.788 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: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -329.701062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.701062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.170007 (E_RNA) where: Base-Base interactions energy: -230.283 where: short stacking energy: -98.751 Base-Backbone interact. energy: -0.592 local terms energy: -99.295441 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -9.613 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -390.985112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.985112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.268798 (E_RNA) where: Base-Base interactions energy: -265.623 where: short stacking energy: -111.790 Base-Backbone interact. energy: -0.028 local terms energy: -125.618338 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -39.477 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: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -392.339617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.339617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.696635 (E_RNA) where: Base-Base interactions energy: -256.707 where: short stacking energy: -120.437 Base-Backbone interact. energy: -0.345 local terms energy: -135.644314 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -370.078695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.078695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.493662 (E_RNA) where: Base-Base interactions energy: -249.437 where: short stacking energy: -113.120 Base-Backbone interact. energy: 0.299 local terms energy: -121.355790 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -366.337165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.337165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.441233 (E_RNA) where: Base-Base interactions energy: -254.923 where: short stacking energy: -108.101 Base-Backbone interact. energy: -0.041 local terms energy: -111.477054 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -365.396179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.396179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.462226 (E_RNA) where: Base-Base interactions energy: -249.625 where: short stacking energy: -111.235 Base-Backbone interact. energy: -0.096 local terms energy: -115.740725 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -32.734 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -360.728236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.728236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.794473 (E_RNA) where: Base-Base interactions energy: -246.108 where: short stacking energy: -114.913 Base-Backbone interact. energy: -0.432 local terms energy: -114.254124 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -31.695 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: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -351.216569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.216569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.335024 (E_RNA) where: Base-Base interactions energy: -235.455 where: short stacking energy: -102.314 Base-Backbone interact. energy: -0.073 local terms energy: -115.807147 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -31.203 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -336.002930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.002930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.208348 (E_RNA) where: Base-Base interactions energy: -228.990 where: short stacking energy: -99.100 Base-Backbone interact. energy: -0.681 local terms energy: -106.537426 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -28.842 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: 207 Temperature: 1.300000 Total energy: -323.935680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.935680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.210291 (E_RNA) where: Base-Base interactions energy: -218.223 where: short stacking energy: -92.204 Base-Backbone interact. energy: -0.077 local terms energy: -105.909952 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -28.815 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -308.935415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.935415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.166905 (E_RNA) where: Base-Base interactions energy: -213.925 where: short stacking energy: -94.222 Base-Backbone interact. energy: -0.564 local terms energy: -94.678277 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -10.523 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -26.978 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -397.588380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.588380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.882248 (E_RNA) where: Base-Base interactions energy: -276.460 where: short stacking energy: -123.178 Base-Backbone interact. energy: -0.626 local terms energy: -120.796590 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -387.614382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.614382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.773749 (E_RNA) where: Base-Base interactions energy: -259.138 where: short stacking energy: -123.118 Base-Backbone interact. energy: -0.830 local terms energy: -127.805374 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -374.781677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.781677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.007500 (E_RNA) where: Base-Base interactions energy: -264.205 where: short stacking energy: -112.622 Base-Backbone interact. energy: -0.024 local terms energy: -110.779218 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -378.149316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.149316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.379200 (E_RNA) where: Base-Base interactions energy: -259.791 where: short stacking energy: -119.212 Base-Backbone interact. energy: -0.007 local terms energy: -118.580808 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -357.282450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.282450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.358108 (E_RNA) where: Base-Base interactions energy: -251.751 where: short stacking energy: -107.624 Base-Backbone interact. energy: -0.308 local terms energy: -105.299492 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -350.677224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.677224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.943454 (E_RNA) where: Base-Base interactions energy: -235.212 where: short stacking energy: -103.956 Base-Backbone interact. energy: -0.243 local terms energy: -115.488149 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -340.250476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.250476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.428571 (E_RNA) where: Base-Base interactions energy: -231.710 where: short stacking energy: -96.775 Base-Backbone interact. energy: -0.406 local terms energy: -108.311673 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -27.943 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: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -339.650504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.650504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.590781 (E_RNA) where: Base-Base interactions energy: -228.831 where: short stacking energy: -100.819 Base-Backbone interact. energy: -0.100 local terms energy: -111.660096 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -31.690 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -325.142476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.142476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.251216 (E_RNA) where: Base-Base interactions energy: -217.405 where: short stacking energy: -85.913 Base-Backbone interact. energy: -0.739 local terms energy: -107.107741 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -28.642 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -330.181871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.181871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.437642 (E_RNA) where: Base-Base interactions energy: -225.911 where: short stacking energy: -100.550 Base-Backbone interact. energy: -0.028 local terms energy: -104.499067 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -26.809 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: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -393.094690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.094690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.509477 (E_RNA) where: Base-Base interactions energy: -266.672 where: short stacking energy: -116.986 Base-Backbone interact. energy: -0.758 local terms energy: -126.079942 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -37.199 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: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -386.393615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.393615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.498731 (E_RNA) where: Base-Base interactions energy: -277.091 where: short stacking energy: -112.199 Base-Backbone interact. energy: -0.022 local terms energy: -109.385741 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -31.436 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: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -394.330124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.330124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.391431 (E_RNA) where: Base-Base interactions energy: -271.451 where: short stacking energy: -116.900 Base-Backbone interact. energy: -2.387 local terms energy: -120.553824 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -37.093 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: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -370.382810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.382810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.512104 (E_RNA) where: Base-Base interactions energy: -251.893 where: short stacking energy: -117.747 Base-Backbone interact. energy: -0.413 local terms energy: -118.206635 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -364.088542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.088542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.172548 (E_RNA) where: Base-Base interactions energy: -246.871 where: short stacking energy: -111.265 Base-Backbone interact. energy: -0.083 local terms energy: -117.219165 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -36.634 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: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -358.470720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.470720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.828364 (E_RNA) where: Base-Base interactions energy: -237.102 where: short stacking energy: -105.632 Base-Backbone interact. energy: -0.102 local terms energy: -121.624325 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -341.631842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.631842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.122731 (E_RNA) where: Base-Base interactions energy: -236.846 where: short stacking energy: -98.643 Base-Backbone interact. energy: -1.224 local terms energy: -104.053059 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -30.923 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: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -330.520987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.520987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.679385 (E_RNA) where: Base-Base interactions energy: -232.100 where: short stacking energy: -101.568 Base-Backbone interact. energy: -0.118 local terms energy: -98.460945 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -30.970 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -334.085898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.085898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.425465 (E_RNA) where: Base-Base interactions energy: -230.431 where: short stacking energy: -101.456 Base-Backbone interact. energy: -0.010 local terms energy: -103.985005 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -30.044 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: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -313.529663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.529663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.794776 (E_RNA) where: Base-Base interactions energy: -205.090 where: short stacking energy: -85.816 Base-Backbone interact. energy: -0.510 local terms energy: -108.195141 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -395.038951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.038951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.139758 (E_RNA) where: Base-Base interactions energy: -273.016 where: short stacking energy: -126.875 Base-Backbone interact. energy: -0.010 local terms energy: -122.113505 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -34.410 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: 210 Temperature: 0.950000 Total energy: -389.303492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.303492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.517282 (E_RNA) where: Base-Base interactions energy: -259.926 where: short stacking energy: -119.536 Base-Backbone interact. energy: -0.011 local terms energy: -129.580127 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -37.900 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: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -367.281090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.281090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.868258 (E_RNA) where: Base-Base interactions energy: -252.640 where: short stacking energy: -111.670 Base-Backbone interact. energy: -0.299 local terms energy: -114.929397 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -32.118 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -375.977754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.977754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.123672 (E_RNA) where: Base-Base interactions energy: -251.279 where: short stacking energy: -111.409 Base-Backbone interact. energy: -0.638 local terms energy: -124.206845 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -356.193115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.193115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.476217 (E_RNA) where: Base-Base interactions energy: -237.447 where: short stacking energy: -106.056 Base-Backbone interact. energy: -0.199 local terms energy: -118.830851 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -355.238566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.238566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.759826 (E_RNA) where: Base-Base interactions energy: -234.334 where: short stacking energy: -105.921 Base-Backbone interact. energy: -0.064 local terms energy: -121.361694 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -340.589688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.589688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.688766 (E_RNA) where: Base-Base interactions energy: -233.598 where: short stacking energy: -93.360 Base-Backbone interact. energy: -0.647 local terms energy: -106.443184 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -29.292 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: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -318.752218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.752218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.075678 (E_RNA) where: Base-Base interactions energy: -218.627 where: short stacking energy: -99.450 Base-Backbone interact. energy: -0.003 local terms energy: -100.445523 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -11.944 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -32.876 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: 210 Temperature: 1.300000 Total energy: -333.412558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.412558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.401647 (E_RNA) where: Base-Base interactions energy: -229.358 where: short stacking energy: -94.106 Base-Backbone interact. energy: -0.319 local terms energy: -104.724536 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -32.417 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -326.917110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.917110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.212551 (E_RNA) where: Base-Base interactions energy: -225.744 where: short stacking energy: -101.483 Base-Backbone interact. energy: -0.293 local terms energy: -101.176220 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -400.148672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.148672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.220996 (E_RNA) where: Base-Base interactions energy: -281.732 where: short stacking energy: -128.389 Base-Backbone interact. energy: -0.165 local terms energy: -118.324061 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -388.516268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.516268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.800605 (E_RNA) where: Base-Base interactions energy: -266.802 where: short stacking energy: -129.616 Base-Backbone interact. energy: -0.049 local terms energy: -121.949505 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -37.990 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: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -371.271188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.271188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.448269 (E_RNA) where: Base-Base interactions energy: -249.632 where: short stacking energy: -109.172 Base-Backbone interact. energy: -0.097 local terms energy: -121.718966 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -33.121 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: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -367.378908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.378908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.544097 (E_RNA) where: Base-Base interactions energy: -253.317 where: short stacking energy: -111.512 Base-Backbone interact. energy: -0.050 local terms energy: -114.176519 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -371.392203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.392203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.649533 (E_RNA) where: Base-Base interactions energy: -253.369 where: short stacking energy: -112.590 Base-Backbone interact. energy: -0.001 local terms energy: -118.279201 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -340.443162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.443162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.531235 (E_RNA) where: Base-Base interactions energy: -227.039 where: short stacking energy: -98.022 Base-Backbone interact. energy: -0.191 local terms energy: -113.301758 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -33.721 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: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -348.238831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.238831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.982445 (E_RNA) where: Base-Base interactions energy: -232.628 where: short stacking energy: -103.800 Base-Backbone interact. energy: -0.003 local terms energy: -116.351418 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -32.380 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: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -346.387826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.387826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.919380 (E_RNA) where: Base-Base interactions energy: -244.965 where: short stacking energy: -101.378 Base-Backbone interact. energy: -0.688 local terms energy: -101.265782 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -31.378 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: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -333.093709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.093709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.261634 (E_RNA) where: Base-Base interactions energy: -229.761 where: short stacking energy: -91.305 Base-Backbone interact. energy: -0.001 local terms energy: -103.499389 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -33.288 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: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -337.482187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.482187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.570209 (E_RNA) where: Base-Base interactions energy: -231.916 where: short stacking energy: -100.252 Base-Backbone interact. energy: -0.162 local terms energy: -105.492425 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -30.859 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -392.841559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.841559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.908268 (E_RNA) where: Base-Base interactions energy: -257.861 where: short stacking energy: -121.279 Base-Backbone interact. energy: -1.104 local terms energy: -133.943425 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -377.119795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.119795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.212004 (E_RNA) where: Base-Base interactions energy: -254.480 where: short stacking energy: -105.117 Base-Backbone interact. energy: 2.113 local terms energy: -124.844899 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -26.832 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -380.026339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.026339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.113398 (E_RNA) where: Base-Base interactions energy: -258.323 where: short stacking energy: -112.731 Base-Backbone interact. energy: -0.033 local terms energy: -121.757451 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -31.742 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: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -373.562611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.562611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.830932 (E_RNA) where: Base-Base interactions energy: -256.753 where: short stacking energy: -119.165 Base-Backbone interact. energy: -0.021 local terms energy: -117.057103 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -37.476 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: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -359.686133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.686133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.123710 (E_RNA) where: Base-Base interactions energy: -245.536 where: short stacking energy: -109.414 Base-Backbone interact. energy: -0.169 local terms energy: -114.418280 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -37.470 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: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -356.632683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.632683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.141193 (E_RNA) where: Base-Base interactions energy: -239.825 where: short stacking energy: -102.542 Base-Backbone interact. energy: 0.706 local terms energy: -118.021986 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -34.956 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: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -351.070488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.070488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.634237 (E_RNA) where: Base-Base interactions energy: -245.178 where: short stacking energy: -110.579 Base-Backbone interact. energy: 0.473 local terms energy: -106.929451 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -32.964 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: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -337.665707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.665707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.278996 (E_RNA) where: Base-Base interactions energy: -227.903 where: short stacking energy: -104.469 Base-Backbone interact. energy: -0.095 local terms energy: -110.281721 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -31.486 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -322.258408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.258408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.777506 (E_RNA) where: Base-Base interactions energy: -223.838 where: short stacking energy: -101.172 Base-Backbone interact. energy: -0.615 local terms energy: -98.325121 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -31.546 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: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -323.637917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.637917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.823472 (E_RNA) where: Base-Base interactions energy: -226.623 where: short stacking energy: -91.309 Base-Backbone interact. energy: -0.188 local terms energy: -97.012461 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -25.904 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: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -394.195296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.195296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.324497 (E_RNA) where: Base-Base interactions energy: -266.760 where: short stacking energy: -124.884 Base-Backbone interact. energy: -0.916 local terms energy: -126.648171 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -39.202 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: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -384.564044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.564044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.649274 (E_RNA) where: Base-Base interactions energy: -249.717 where: short stacking energy: -116.088 Base-Backbone interact. energy: -0.014 local terms energy: -134.917436 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -376.610543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.610543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.766791 (E_RNA) where: Base-Base interactions energy: -252.833 where: short stacking energy: -120.477 Base-Backbone interact. energy: -0.416 local terms energy: -123.517935 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -34.122 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: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -362.106848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.106848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.164835 (E_RNA) where: Base-Base interactions energy: -250.994 where: short stacking energy: -117.743 Base-Backbone interact. energy: -0.587 local terms energy: -110.584063 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -35.011 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -374.458568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.458568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.494015 (E_RNA) where: Base-Base interactions energy: -254.655 where: short stacking energy: -117.790 Base-Backbone interact. energy: -0.037 local terms energy: -119.801899 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -38.690 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: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -356.452856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.452856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.992303 (E_RNA) where: Base-Base interactions energy: -240.071 where: short stacking energy: -105.943 Base-Backbone interact. energy: -0.002 local terms energy: -116.918557 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -32.017 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -349.731407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.731407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.886532 (E_RNA) where: Base-Base interactions energy: -236.103 where: short stacking energy: -93.947 Base-Backbone interact. energy: -0.111 local terms energy: -113.672083 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -29.267 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: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -341.781806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.781806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.997660 (E_RNA) where: Base-Base interactions energy: -241.826 where: short stacking energy: -107.003 Base-Backbone interact. energy: -0.447 local terms energy: -99.724593 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -8.133 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -29.995 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -326.549572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.549572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.701314 (E_RNA) where: Base-Base interactions energy: -222.855 where: short stacking energy: -96.293 Base-Backbone interact. energy: -0.597 local terms energy: -103.248781 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -27.495 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: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -339.085939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.085939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.168785 (E_RNA) where: Base-Base interactions energy: -235.919 where: short stacking energy: -102.349 Base-Backbone interact. energy: -0.003 local terms energy: -103.247377 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -28.834 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -393.750449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.750449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.071916 (E_RNA) where: Base-Base interactions energy: -268.575 where: short stacking energy: -123.824 Base-Backbone interact. energy: 1.157 local terms energy: -126.654206 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -34.351 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: 214 Temperature: 0.950000 Total energy: -377.262853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.262853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.317280 (E_RNA) where: Base-Base interactions energy: -252.712 where: short stacking energy: -110.572 Base-Backbone interact. energy: 0.911 local terms energy: -125.516394 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -34.031 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: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -372.633161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.633161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.741186 (E_RNA) where: Base-Base interactions energy: -263.294 where: short stacking energy: -113.309 Base-Backbone interact. energy: -0.357 local terms energy: -109.090607 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -35.177 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: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -369.538306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.538306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.931015 (E_RNA) where: Base-Base interactions energy: -248.225 where: short stacking energy: -109.417 Base-Backbone interact. energy: 0.062 local terms energy: -121.767937 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -364.475924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.475924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.754273 (E_RNA) where: Base-Base interactions energy: -248.030 where: short stacking energy: -109.605 Base-Backbone interact. energy: 0.685 local terms energy: -117.409298 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -33.075 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: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -365.082100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.082100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.237504 (E_RNA) where: Base-Base interactions energy: -252.290 where: short stacking energy: -105.027 Base-Backbone interact. energy: -0.711 local terms energy: -112.236532 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -35.512 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: 214 Temperature: 1.200000 Total energy: -355.214170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.214170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.334599 (E_RNA) where: Base-Base interactions energy: -241.995 where: short stacking energy: -108.506 Base-Backbone interact. energy: -0.213 local terms energy: -113.126206 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -29.953 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -346.863612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.863612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.928837 (E_RNA) where: Base-Base interactions energy: -235.387 where: short stacking energy: -98.615 Base-Backbone interact. energy: -0.232 local terms energy: -111.309673 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -29.353 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -333.025678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.025678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.376627 (E_RNA) where: Base-Base interactions energy: -224.701 where: short stacking energy: -98.368 Base-Backbone interact. energy: -0.008 local terms energy: -108.667645 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -313.601581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.601581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.980738 (E_RNA) where: Base-Base interactions energy: -218.155 where: short stacking energy: -85.004 Base-Backbone interact. energy: 0.787 local terms energy: -96.612859 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -25.892 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: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -392.457544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.457544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.499539 (E_RNA) where: Base-Base interactions energy: -265.878 where: short stacking energy: -120.503 Base-Backbone interact. energy: -0.684 local terms energy: -125.937681 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -38.216 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: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -388.425652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.425652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.455691 (E_RNA) where: Base-Base interactions energy: -261.481 where: short stacking energy: -117.894 Base-Backbone interact. energy: 0.561 local terms energy: -127.535847 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -373.609424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.609424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.823737 (E_RNA) where: Base-Base interactions energy: -253.073 where: short stacking energy: -115.865 Base-Backbone interact. energy: -0.538 local terms energy: -120.212763 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -36.790 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: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -369.704517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.704517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.989875 (E_RNA) where: Base-Base interactions energy: -248.611 where: short stacking energy: -111.542 Base-Backbone interact. energy: -0.281 local terms energy: -121.097140 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -38.826 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: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -367.924523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.924523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.078861 (E_RNA) where: Base-Base interactions energy: -248.148 where: short stacking energy: -115.901 Base-Backbone interact. energy: -0.793 local terms energy: -119.138012 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -37.002 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: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -356.191218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.191218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.573585 (E_RNA) where: Base-Base interactions energy: -240.524 where: short stacking energy: -109.446 Base-Backbone interact. energy: -0.031 local terms energy: -116.018831 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -34.633 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: 215 Temperature: 1.200000 Total energy: -350.723625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.723625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.067860 (E_RNA) where: Base-Base interactions energy: -233.267 where: short stacking energy: -104.120 Base-Backbone interact. energy: -0.713 local terms energy: -117.087324 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -328.625141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.625141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.294327 (E_RNA) where: Base-Base interactions energy: -224.115 where: short stacking energy: -97.583 Base-Backbone interact. energy: -1.403 local terms energy: -103.776142 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -30.329 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -325.875763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.875763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.192975 (E_RNA) where: Base-Base interactions energy: -222.987 where: short stacking energy: -96.315 Base-Backbone interact. energy: -0.102 local terms energy: -103.104002 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -322.625841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.625841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.739028 (E_RNA) where: Base-Base interactions energy: -215.549 where: short stacking energy: -95.226 Base-Backbone interact. energy: -0.706 local terms energy: -106.484214 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -399.390458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.390458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.497615 (E_RNA) where: Base-Base interactions energy: -268.322 where: short stacking energy: -120.510 Base-Backbone interact. energy: -0.004 local terms energy: -131.171756 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -385.344244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.344244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.478162 (E_RNA) where: Base-Base interactions energy: -252.568 where: short stacking energy: -119.881 Base-Backbone interact. energy: -0.000 local terms energy: -132.910502 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -37.690 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: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -387.880047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.880047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.058595 (E_RNA) where: Base-Base interactions energy: -262.726 where: short stacking energy: -121.209 Base-Backbone interact. energy: -0.020 local terms energy: -125.312871 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -39.666 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: 216 Temperature: 1.050000 Total energy: -369.951770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.951770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.147356 (E_RNA) where: Base-Base interactions energy: -251.970 where: short stacking energy: -118.477 Base-Backbone interact. energy: -0.026 local terms energy: -118.151986 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -359.991872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.991872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.212652 (E_RNA) where: Base-Base interactions energy: -242.694 where: short stacking energy: -112.953 Base-Backbone interact. energy: -0.162 local terms energy: -117.356249 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -33.350 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: 216 Temperature: 1.150000 Total energy: -345.371880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.371880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.772154 (E_RNA) where: Base-Base interactions energy: -243.992 where: short stacking energy: -100.025 Base-Backbone interact. energy: -0.380 local terms energy: -101.400601 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -31.338 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: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -340.838455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.838455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.150647 (E_RNA) where: Base-Base interactions energy: -225.571 where: short stacking energy: -98.217 Base-Backbone interact. energy: -0.072 local terms energy: -115.507814 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -30.888 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -343.147312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.147312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.660101 (E_RNA) where: Base-Base interactions energy: -235.246 where: short stacking energy: -108.906 Base-Backbone interact. energy: -0.580 local terms energy: -107.833339 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -326.411273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.411273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.790859 (E_RNA) where: Base-Base interactions energy: -224.858 where: short stacking energy: -92.340 Base-Backbone interact. energy: -0.025 local terms energy: -101.908264 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -25.361 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -322.853237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.853237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.301103 (E_RNA) where: Base-Base interactions energy: -219.154 where: short stacking energy: -90.785 Base-Backbone interact. energy: -0.434 local terms energy: -103.712533 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -32.692 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: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -388.893799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.893799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.156909 (E_RNA) where: Base-Base interactions energy: -259.381 where: short stacking energy: -108.962 Base-Backbone interact. energy: -0.009 local terms energy: -129.767307 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -34.578 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: 217 Temperature: 0.950000 Total energy: -388.591451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.591451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.757869 (E_RNA) where: Base-Base interactions energy: -266.073 where: short stacking energy: -123.500 Base-Backbone interact. energy: -0.199 local terms energy: -122.486243 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -387.178705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.178705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.345962 (E_RNA) where: Base-Base interactions energy: -260.502 where: short stacking energy: -117.471 Base-Backbone interact. energy: -0.386 local terms energy: -126.458131 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -370.748914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.748914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.995562 (E_RNA) where: Base-Base interactions energy: -248.257 where: short stacking energy: -109.489 Base-Backbone interact. energy: -0.016 local terms energy: -122.722646 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -34.580 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: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -355.245235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.245235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.421213 (E_RNA) where: Base-Base interactions energy: -253.405 where: short stacking energy: -106.202 Base-Backbone interact. energy: -0.215 local terms energy: -101.801294 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -29.170 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: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -352.662389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.662389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.815079 (E_RNA) where: Base-Base interactions energy: -241.729 where: short stacking energy: -111.043 Base-Backbone interact. energy: -0.125 local terms energy: -110.961328 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -33.646 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: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -359.094721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.094721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.217354 (E_RNA) where: Base-Base interactions energy: -257.049 where: short stacking energy: -110.669 Base-Backbone interact. energy: -0.018 local terms energy: -102.150224 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -13.829 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -34.055 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: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -340.114100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.114100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.280048 (E_RNA) where: Base-Base interactions energy: -234.187 where: short stacking energy: -104.338 Base-Backbone interact. energy: -1.085 local terms energy: -105.008330 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -28.613 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: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -320.644724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.644724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.159326 (E_RNA) where: Base-Base interactions energy: -217.293 where: short stacking energy: -90.783 Base-Backbone interact. energy: -0.828 local terms energy: -103.038146 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -329.793991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.793991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.967872 (E_RNA) where: Base-Base interactions energy: -215.506 where: short stacking energy: -92.269 Base-Backbone interact. energy: -1.326 local terms energy: -113.135294 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -389.951638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.951638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.983761 (E_RNA) where: Base-Base interactions energy: -275.461 where: short stacking energy: -124.921 Base-Backbone interact. energy: -0.025 local terms energy: -114.497181 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -394.107536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.107536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.347337 (E_RNA) where: Base-Base interactions energy: -262.030 where: short stacking energy: -126.692 Base-Backbone interact. energy: -0.007 local terms energy: -132.310464 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -381.618225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.618225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.799040 (E_RNA) where: Base-Base interactions energy: -259.582 where: short stacking energy: -116.150 Base-Backbone interact. energy: -0.004 local terms energy: -122.212359 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -368.432426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.432426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.468829 (E_RNA) where: Base-Base interactions energy: -249.643 where: short stacking energy: -103.629 Base-Backbone interact. energy: -0.630 local terms energy: -118.194929 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -33.433 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -356.425982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.425982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.707613 (E_RNA) where: Base-Base interactions energy: -247.034 where: short stacking energy: -114.427 Base-Backbone interact. energy: -0.053 local terms energy: -109.621162 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -34.327 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: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -361.827237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.827237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.962064 (E_RNA) where: Base-Base interactions energy: -243.975 where: short stacking energy: -111.434 Base-Backbone interact. energy: -0.015 local terms energy: -117.972068 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -346.070494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.070494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.362862 (E_RNA) where: Base-Base interactions energy: -245.553 where: short stacking energy: -109.424 Base-Backbone interact. energy: -0.264 local terms energy: -100.546361 where: bonds (distance) C4'-P energy: -10.848 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -343.355236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.355236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.729743 (E_RNA) where: Base-Base interactions energy: -233.608 where: short stacking energy: -107.227 Base-Backbone interact. energy: -0.048 local terms energy: -110.073953 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -30.333 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -338.086582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.086582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.208760 (E_RNA) where: Base-Base interactions energy: -224.518 where: short stacking energy: -104.451 Base-Backbone interact. energy: -0.590 local terms energy: -114.100416 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -327.206968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.206968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.325223 (E_RNA) where: Base-Base interactions energy: -216.730 where: short stacking energy: -85.551 Base-Backbone interact. energy: -0.284 local terms energy: -110.310521 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -28.613 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -398.828267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.828267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.862368 (E_RNA) where: Base-Base interactions energy: -273.665 where: short stacking energy: -122.999 Base-Backbone interact. energy: -1.215 local terms energy: -123.983242 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -384.961279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.961279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.030716 (E_RNA) where: Base-Base interactions energy: -260.860 where: short stacking energy: -121.899 Base-Backbone interact. energy: -0.013 local terms energy: -124.158031 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -33.964 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -384.051361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.051361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.353316 (E_RNA) where: Base-Base interactions energy: -256.650 where: short stacking energy: -116.988 Base-Backbone interact. energy: -0.106 local terms energy: -127.597194 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -40.069 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: 219 Temperature: 1.050000 Total energy: -361.028618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.028618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.391455 (E_RNA) where: Base-Base interactions energy: -254.457 where: short stacking energy: -114.632 Base-Backbone interact. energy: -0.030 local terms energy: -106.904500 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -32.687 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -361.960225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.960225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.304502 (E_RNA) where: Base-Base interactions energy: -241.669 where: short stacking energy: -103.460 Base-Backbone interact. energy: -0.756 local terms energy: -119.879324 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -33.314 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -367.588657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.588657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.623996 (E_RNA) where: Base-Base interactions energy: -252.948 where: short stacking energy: -107.361 Base-Backbone interact. energy: -0.108 local terms energy: -114.568641 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -336.870132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.870132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.335720 (E_RNA) where: Base-Base interactions energy: -231.301 where: short stacking energy: -92.557 Base-Backbone interact. energy: -0.101 local terms energy: -105.933542 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -27.948 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -341.955449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.955449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.246042 (E_RNA) where: Base-Base interactions energy: -235.759 where: short stacking energy: -112.239 Base-Backbone interact. energy: -0.270 local terms energy: -106.217398 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -31.207 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: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -338.904483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.904483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.237334 (E_RNA) where: Base-Base interactions energy: -230.067 where: short stacking energy: -104.839 Base-Backbone interact. energy: -0.666 local terms energy: -108.503736 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -30.943 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: 219 Temperature: 1.350000 Total energy: -338.532206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.532206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.831011 (E_RNA) where: Base-Base interactions energy: -222.069 where: short stacking energy: -99.439 Base-Backbone interact. energy: -0.033 local terms energy: -116.729199 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -29.960 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -395.474661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.474661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.496863 (E_RNA) where: Base-Base interactions energy: -272.008 where: short stacking energy: -121.519 Base-Backbone interact. energy: 0.156 local terms energy: -123.644654 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -387.983734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.983734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.331577 (E_RNA) where: Base-Base interactions energy: -262.537 where: short stacking energy: -122.886 Base-Backbone interact. energy: -0.043 local terms energy: -125.751421 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -38.886 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: 220 Temperature: 1.000000 Total energy: -371.874782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.874782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.946606 (E_RNA) where: Base-Base interactions energy: -257.515 where: short stacking energy: -112.656 Base-Backbone interact. energy: -0.256 local terms energy: -114.175912 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -35.082 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: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -368.871222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.871222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.941731 (E_RNA) where: Base-Base interactions energy: -248.286 where: short stacking energy: -106.947 Base-Backbone interact. energy: -1.083 local terms energy: -119.573071 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -371.110203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.110203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.228763 (E_RNA) where: Base-Base interactions energy: -249.491 where: short stacking energy: -107.773 Base-Backbone interact. energy: -0.726 local terms energy: -121.011955 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -34.675 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: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -350.900351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.900351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.184807 (E_RNA) where: Base-Base interactions energy: -243.555 where: short stacking energy: -113.092 Base-Backbone interact. energy: -0.001 local terms energy: -107.628274 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -36.000 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: 220 Temperature: 1.200000 Total energy: -346.542399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.542399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.917479 (E_RNA) where: Base-Base interactions energy: -236.024 where: short stacking energy: -105.604 Base-Backbone interact. energy: -0.337 local terms energy: -110.557030 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -32.824 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -332.216220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.216220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.521856 (E_RNA) where: Base-Base interactions energy: -227.787 where: short stacking energy: -102.875 Base-Backbone interact. energy: -0.078 local terms energy: -104.657287 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -31.070 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: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -323.788445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.788445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.283019 (E_RNA) where: Base-Base interactions energy: -224.091 where: short stacking energy: -98.341 Base-Backbone interact. energy: -0.329 local terms energy: -99.862383 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -29.495 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -341.275111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.275111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.546474 (E_RNA) where: Base-Base interactions energy: -241.353 where: short stacking energy: -98.144 Base-Backbone interact. energy: 0.234 local terms energy: -100.428239 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -33.298 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: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -392.987999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.987999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.164417 (E_RNA) where: Base-Base interactions energy: -271.297 where: short stacking energy: -121.158 Base-Backbone interact. energy: -0.310 local terms energy: -121.557714 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -391.004929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.004929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.166568 (E_RNA) where: Base-Base interactions energy: -256.701 where: short stacking energy: -112.651 Base-Backbone interact. energy: -0.002 local terms energy: -134.463814 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -39.359 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: 221 Temperature: 1.000000 Total energy: -378.145172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.145172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.357238 (E_RNA) where: Base-Base interactions energy: -254.675 where: short stacking energy: -115.149 Base-Backbone interact. energy: -1.065 local terms energy: -122.617962 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -374.761216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.761216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.905250 (E_RNA) where: Base-Base interactions energy: -255.879 where: short stacking energy: -117.791 Base-Backbone interact. energy: -0.270 local terms energy: -118.755852 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -35.156 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: 221 Temperature: 1.100000 Total energy: -352.720165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.720165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.847209 (E_RNA) where: Base-Base interactions energy: -246.295 where: short stacking energy: -105.121 Base-Backbone interact. energy: -0.180 local terms energy: -106.373026 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -26.767 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -359.161403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.161403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.557443 (E_RNA) where: Base-Base interactions energy: -247.566 where: short stacking energy: -115.064 Base-Backbone interact. energy: -0.083 local terms energy: -111.908516 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -30.735 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: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -352.327909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.327909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.389788 (E_RNA) where: Base-Base interactions energy: -246.930 where: short stacking energy: -111.750 Base-Backbone interact. energy: -0.060 local terms energy: -105.399402 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -29.617 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -331.303726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.303726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.487998 (E_RNA) where: Base-Base interactions energy: -220.825 where: short stacking energy: -98.374 Base-Backbone interact. energy: -0.136 local terms energy: -110.527567 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -27.739 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: 221 Temperature: 1.300000 Total energy: -331.321485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.321485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.834270 (E_RNA) where: Base-Base interactions energy: -230.617 where: short stacking energy: -101.472 Base-Backbone interact. energy: -0.011 local terms energy: -101.206931 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -28.787 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: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -328.309199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.309199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.443044 (E_RNA) where: Base-Base interactions energy: -232.934 where: short stacking energy: -96.343 Base-Backbone interact. energy: -0.005 local terms energy: -95.504023 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -28.287 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -385.321909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.321909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.334369 (E_RNA) where: Base-Base interactions energy: -261.712 where: short stacking energy: -116.054 Base-Backbone interact. energy: -0.201 local terms energy: -123.421592 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -34.489 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -393.727286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.727286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.962513 (E_RNA) where: Base-Base interactions energy: -270.073 where: short stacking energy: -119.683 Base-Backbone interact. energy: -1.090 local terms energy: -122.799330 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -37.431 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: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -393.103433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.103433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.173092 (E_RNA) where: Base-Base interactions energy: -269.871 where: short stacking energy: -124.481 Base-Backbone interact. energy: -0.586 local terms energy: -122.716247 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -35.638 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: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -362.281050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.281050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.521564 (E_RNA) where: Base-Base interactions energy: -244.611 where: short stacking energy: -114.734 Base-Backbone interact. energy: 0.464 local terms energy: -118.374518 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -33.566 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: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -361.893732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.893732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.961500 (E_RNA) where: Base-Base interactions energy: -243.171 where: short stacking energy: -110.809 Base-Backbone interact. energy: -0.099 local terms energy: -118.692347 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -32.883 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: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -362.501447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.501447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.908068 (E_RNA) where: Base-Base interactions energy: -248.683 where: short stacking energy: -108.391 Base-Backbone interact. energy: -0.420 local terms energy: -113.804908 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -32.228 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -325.827049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.827049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.084136 (E_RNA) where: Base-Base interactions energy: -224.685 where: short stacking energy: -92.613 Base-Backbone interact. energy: -0.251 local terms energy: -101.147878 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -339.585236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.585236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.724975 (E_RNA) where: Base-Base interactions energy: -238.907 where: short stacking energy: -107.646 Base-Backbone interact. energy: -0.119 local terms energy: -100.698668 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -30.684 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -328.588316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.588316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.780333 (E_RNA) where: Base-Base interactions energy: -215.773 where: short stacking energy: -96.352 Base-Backbone interact. energy: -0.006 local terms energy: -113.001200 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -30.266 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: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -308.523174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.523174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.812962 (E_RNA) where: Base-Base interactions energy: -218.070 where: short stacking energy: -89.268 Base-Backbone interact. energy: -0.164 local terms energy: -90.579199 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -396.622401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.622401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.708682 (E_RNA) where: Base-Base interactions energy: -269.469 where: short stacking energy: -118.291 Base-Backbone interact. energy: -0.004 local terms energy: -127.235383 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -38.054 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: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -394.000890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.000890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.051976 (E_RNA) where: Base-Base interactions energy: -263.434 where: short stacking energy: -122.204 Base-Backbone interact. energy: -0.004 local terms energy: -130.614245 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -378.331815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.331815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.397368 (E_RNA) where: Base-Base interactions energy: -259.128 where: short stacking energy: -113.077 Base-Backbone interact. energy: -0.001 local terms energy: -119.268321 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -371.026371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.026371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.267565 (E_RNA) where: Base-Base interactions energy: -245.922 where: short stacking energy: -108.012 Base-Backbone interact. energy: -0.423 local terms energy: -124.922522 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -363.561734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.561734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.805496 (E_RNA) where: Base-Base interactions energy: -245.288 where: short stacking energy: -114.146 Base-Backbone interact. energy: -0.077 local terms energy: -118.440357 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -32.271 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -354.107456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.107456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.357990 (E_RNA) where: Base-Base interactions energy: -239.458 where: short stacking energy: -106.026 Base-Backbone interact. energy: -1.070 local terms energy: -113.830043 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -31.733 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -364.524216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.524216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.663048 (E_RNA) where: Base-Base interactions energy: -245.796 where: short stacking energy: -107.429 Base-Backbone interact. energy: -0.023 local terms energy: -118.844327 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -33.418 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: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -331.493837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.493837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.843665 (E_RNA) where: Base-Base interactions energy: -236.684 where: short stacking energy: -109.654 Base-Backbone interact. energy: -0.338 local terms energy: -94.820975 where: bonds (distance) C4'-P energy: -9.097 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -34.865 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: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -330.982667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.982667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.318185 (E_RNA) where: Base-Base interactions energy: -230.373 where: short stacking energy: -94.832 Base-Backbone interact. energy: -0.003 local terms energy: -100.941809 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -28.606 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: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -321.628100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.628100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.682353 (E_RNA) where: Base-Base interactions energy: -219.562 where: short stacking energy: -88.991 Base-Backbone interact. energy: -0.458 local terms energy: -101.662192 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -26.432 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -391.510970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.510970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.631882 (E_RNA) where: Base-Base interactions energy: -261.548 where: short stacking energy: -119.318 Base-Backbone interact. energy: -0.063 local terms energy: -130.020856 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -37.866 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: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -385.573523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.573523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.830139 (E_RNA) where: Base-Base interactions energy: -259.207 where: short stacking energy: -109.840 Base-Backbone interact. energy: -0.587 local terms energy: -126.035549 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -375.304957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.304957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.495622 (E_RNA) where: Base-Base interactions energy: -257.163 where: short stacking energy: -119.753 Base-Backbone interact. energy: -0.324 local terms energy: -118.008158 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -35.928 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: 224 Temperature: 1.050000 Total energy: -371.474918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.474918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.554193 (E_RNA) where: Base-Base interactions energy: -255.748 where: short stacking energy: -110.461 Base-Backbone interact. energy: -0.009 local terms energy: -115.797741 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -35.097 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: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -358.433995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.433995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.535595 (E_RNA) where: Base-Base interactions energy: -237.857 where: short stacking energy: -102.428 Base-Backbone interact. energy: -0.048 local terms energy: -120.630817 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -33.159 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: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -350.013284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.013284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.193489 (E_RNA) where: Base-Base interactions energy: -236.979 where: short stacking energy: -106.049 Base-Backbone interact. energy: -0.921 local terms energy: -112.293250 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -31.631 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -349.578817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.578817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.641366 (E_RNA) where: Base-Base interactions energy: -231.054 where: short stacking energy: -93.154 Base-Backbone interact. energy: -0.070 local terms energy: -118.517660 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -29.602 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -335.321349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.321349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.606348 (E_RNA) where: Base-Base interactions energy: -220.639 where: short stacking energy: -94.086 Base-Backbone interact. energy: -0.685 local terms energy: -114.282305 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -33.144 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: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -326.915705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.915705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.123463 (E_RNA) where: Base-Base interactions energy: -221.285 where: short stacking energy: -93.322 Base-Backbone interact. energy: -0.387 local terms energy: -105.451357 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -29.251 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -318.136440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.136440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.538291 (E_RNA) where: Base-Base interactions energy: -216.705 where: short stacking energy: -92.871 Base-Backbone interact. energy: 0.229 local terms energy: -102.062893 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -25.322 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -402.286079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.286079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.422688 (E_RNA) where: Base-Base interactions energy: -269.479 where: short stacking energy: -126.148 Base-Backbone interact. energy: -0.583 local terms energy: -132.360598 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -38.493 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: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -398.771571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.771571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.955284 (E_RNA) where: Base-Base interactions energy: -275.543 where: short stacking energy: -127.221 Base-Backbone interact. energy: -0.001 local terms energy: -123.411556 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -34.935 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: 225 Temperature: 1.000000 Total energy: -376.640767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.640767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.114345 (E_RNA) where: Base-Base interactions energy: -256.166 where: short stacking energy: -118.428 Base-Backbone interact. energy: -0.099 local terms energy: -120.849906 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -367.951453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.951453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.080925 (E_RNA) where: Base-Base interactions energy: -245.340 where: short stacking energy: -110.864 Base-Backbone interact. energy: -0.049 local terms energy: -122.691547 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -36.528 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: 225 Temperature: 1.100000 Total energy: -343.113105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.113105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.178564 (E_RNA) where: Base-Base interactions energy: -234.898 where: short stacking energy: -109.373 Base-Backbone interact. energy: -0.093 local terms energy: -108.188174 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -32.001 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -364.083670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.083670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.190223 (E_RNA) where: Base-Base interactions energy: -247.649 where: short stacking energy: -107.137 Base-Backbone interact. energy: -0.004 local terms energy: -116.537532 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -33.446 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: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -355.489019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.489019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.634884 (E_RNA) where: Base-Base interactions energy: -244.375 where: short stacking energy: -104.327 Base-Backbone interact. energy: 0.879 local terms energy: -112.138271 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -336.345406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.345406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.601299 (E_RNA) where: Base-Base interactions energy: -230.253 where: short stacking energy: -98.331 Base-Backbone interact. energy: -0.842 local terms energy: -105.506939 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -29.090 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -348.100943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.100943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.326167 (E_RNA) where: Base-Base interactions energy: -234.300 where: short stacking energy: -105.310 Base-Backbone interact. energy: -0.067 local terms energy: -113.959020 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -305.329809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.329809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.215716 (E_RNA) where: Base-Base interactions energy: -206.235 where: short stacking energy: -87.869 Base-Backbone interact. energy: -0.258 local terms energy: -99.722524 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -30.256 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -389.932921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.932921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.970067 (E_RNA) where: Base-Base interactions energy: -268.747 where: short stacking energy: -126.328 Base-Backbone interact. energy: -0.520 local terms energy: -120.703351 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -34.820 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -387.887248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.887248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.896385 (E_RNA) where: Base-Base interactions energy: -271.386 where: short stacking energy: -126.229 Base-Backbone interact. energy: -0.216 local terms energy: -116.293817 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -381.120272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.120272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.268558 (E_RNA) where: Base-Base interactions energy: -264.814 where: short stacking energy: -119.482 Base-Backbone interact. energy: -0.294 local terms energy: -116.161172 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -369.118411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.118411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.283080 (E_RNA) where: Base-Base interactions energy: -257.704 where: short stacking energy: -120.074 Base-Backbone interact. energy: -0.009 local terms energy: -111.570606 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -376.321901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.321901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.537391 (E_RNA) where: Base-Base interactions energy: -254.086 where: short stacking energy: -113.466 Base-Backbone interact. energy: -0.717 local terms energy: -121.734493 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -346.405972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.405972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.641214 (E_RNA) where: Base-Base interactions energy: -233.948 where: short stacking energy: -104.759 Base-Backbone interact. energy: -0.167 local terms energy: -112.526105 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -345.650191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.650191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.806325 (E_RNA) where: Base-Base interactions energy: -233.374 where: short stacking energy: -97.323 Base-Backbone interact. energy: -0.053 local terms energy: -112.378969 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -29.414 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: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -351.005052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.005052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.442618 (E_RNA) where: Base-Base interactions energy: -239.438 where: short stacking energy: -108.379 Base-Backbone interact. energy: 0.427 local terms energy: -112.431956 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -34.926 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: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -337.038674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.038674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.684598 (E_RNA) where: Base-Base interactions energy: -238.680 where: short stacking energy: -110.669 Base-Backbone interact. energy: -0.034 local terms energy: -98.970356 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -35.034 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: 226 Temperature: 1.350000 Total energy: -312.115112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.115112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.359725 (E_RNA) where: Base-Base interactions energy: -211.446 where: short stacking energy: -88.237 Base-Backbone interact. energy: -0.348 local terms energy: -100.565964 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -26.463 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: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -385.463727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.463727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.469785 (E_RNA) where: Base-Base interactions energy: -264.053 where: short stacking energy: -121.255 Base-Backbone interact. energy: -0.025 local terms energy: -121.391830 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -388.525077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.525077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.579522 (E_RNA) where: Base-Base interactions energy: -265.825 where: short stacking energy: -112.185 Base-Backbone interact. energy: -0.239 local terms energy: -122.515496 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -34.589 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: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -384.137209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.137209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.171478 (E_RNA) where: Base-Base interactions energy: -269.916 where: short stacking energy: -117.394 Base-Backbone interact. energy: -0.005 local terms energy: -114.251063 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -385.040147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.040147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.141881 (E_RNA) where: Base-Base interactions energy: -260.700 where: short stacking energy: -114.097 Base-Backbone interact. energy: -0.180 local terms energy: -124.261790 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -359.625719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.625719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.831565 (E_RNA) where: Base-Base interactions energy: -242.462 where: short stacking energy: -106.386 Base-Backbone interact. energy: -0.000 local terms energy: -117.369515 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -33.287 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: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -365.999654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.999654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.583506 (E_RNA) where: Base-Base interactions energy: -247.078 where: short stacking energy: -115.866 Base-Backbone interact. energy: -0.382 local terms energy: -119.124071 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -34.294 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: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -345.496158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.496158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.188787 (E_RNA) where: Base-Base interactions energy: -235.516 where: short stacking energy: -103.867 Base-Backbone interact. energy: -0.247 local terms energy: -110.425456 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -31.893 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -332.738119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.738119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.082778 (E_RNA) where: Base-Base interactions energy: -232.716 where: short stacking energy: -98.146 Base-Backbone interact. energy: -0.172 local terms energy: -100.194097 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -350.119022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.119022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.364731 (E_RNA) where: Base-Base interactions energy: -237.186 where: short stacking energy: -103.510 Base-Backbone interact. energy: -0.679 local terms energy: -112.499562 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -324.056771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.056771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.502411 (E_RNA) where: Base-Base interactions energy: -223.238 where: short stacking energy: -95.880 Base-Backbone interact. energy: -0.040 local terms energy: -101.224174 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -28.755 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: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -387.550770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.550770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.849015 (E_RNA) where: Base-Base interactions energy: -260.400 where: short stacking energy: -116.653 Base-Backbone interact. energy: -0.100 local terms energy: -127.349728 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -390.323386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.323386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.456790 (E_RNA) where: Base-Base interactions energy: -273.472 where: short stacking energy: -116.833 Base-Backbone interact. energy: -0.037 local terms energy: -116.948353 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -34.345 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: 228 Temperature: 1.000000 Total energy: -377.061801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.061801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.226151 (E_RNA) where: Base-Base interactions energy: -254.001 where: short stacking energy: -117.202 Base-Backbone interact. energy: -0.001 local terms energy: -123.224431 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -371.806851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.806851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.102385 (E_RNA) where: Base-Base interactions energy: -261.692 where: short stacking energy: -113.813 Base-Backbone interact. energy: -0.003 local terms energy: -110.407566 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -35.779 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: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -359.073489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.073489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.233467 (E_RNA) where: Base-Base interactions energy: -238.053 where: short stacking energy: -104.868 Base-Backbone interact. energy: -0.084 local terms energy: -121.095976 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -352.898633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.898633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.499317 (E_RNA) where: Base-Base interactions energy: -233.514 where: short stacking energy: -100.220 Base-Backbone interact. energy: -0.003 local terms energy: -119.981932 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -32.295 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: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -343.231732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.231732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.594625 (E_RNA) where: Base-Base interactions energy: -242.229 where: short stacking energy: -106.441 Base-Backbone interact. energy: -0.095 local terms energy: -101.270169 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -345.983021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.983021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.380992 (E_RNA) where: Base-Base interactions energy: -229.180 where: short stacking energy: -93.266 Base-Backbone interact. energy: -0.045 local terms energy: -117.155431 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -342.888579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.888579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.421169 (E_RNA) where: Base-Base interactions energy: -233.116 where: short stacking energy: -105.411 Base-Backbone interact. energy: -0.787 local terms energy: -109.518751 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -31.673 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -329.194652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.194652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.650081 (E_RNA) where: Base-Base interactions energy: -229.052 where: short stacking energy: -102.481 Base-Backbone interact. energy: -0.056 local terms energy: -100.542077 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -34.465 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: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -394.075908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.075908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.342417 (E_RNA) where: Base-Base interactions energy: -263.780 where: short stacking energy: -112.221 Base-Backbone interact. energy: -0.885 local terms energy: -129.677306 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -36.028 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: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -384.864487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.864487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.097112 (E_RNA) where: Base-Base interactions energy: -263.082 where: short stacking energy: -121.487 Base-Backbone interact. energy: -0.064 local terms energy: -121.950483 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -374.353835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.353835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.655598 (E_RNA) where: Base-Base interactions energy: -253.715 where: short stacking energy: -111.331 Base-Backbone interact. energy: -1.242 local terms energy: -119.698646 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -35.380 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: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -378.451605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.451605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.920494 (E_RNA) where: Base-Base interactions energy: -260.297 where: short stacking energy: -111.692 Base-Backbone interact. energy: -0.035 local terms energy: -118.588871 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -32.889 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: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -353.766288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.766288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.806635 (E_RNA) where: Base-Base interactions energy: -244.993 where: short stacking energy: -106.581 Base-Backbone interact. energy: -0.386 local terms energy: -108.427303 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -354.929093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.929093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.020597 (E_RNA) where: Base-Base interactions energy: -249.254 where: short stacking energy: -104.122 Base-Backbone interact. energy: -0.165 local terms energy: -105.601775 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -343.968149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.968149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.073810 (E_RNA) where: Base-Base interactions energy: -236.132 where: short stacking energy: -100.240 Base-Backbone interact. energy: -2.233 local terms energy: -105.708058 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -12.896 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -334.118737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.118737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.536485 (E_RNA) where: Base-Base interactions energy: -229.344 where: short stacking energy: -99.036 Base-Backbone interact. energy: -0.088 local terms energy: -105.105279 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -29.905 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -348.176155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.176155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.242935 (E_RNA) where: Base-Base interactions energy: -239.127 where: short stacking energy: -102.331 Base-Backbone interact. energy: -0.252 local terms energy: -108.864581 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -31.675 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: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -326.509433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.509433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.660688 (E_RNA) where: Base-Base interactions energy: -220.751 where: short stacking energy: -96.433 Base-Backbone interact. energy: 0.056 local terms energy: -105.965494 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -31.094 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: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -386.748951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.748951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.812221 (E_RNA) where: Base-Base interactions energy: -260.317 where: short stacking energy: -122.592 Base-Backbone interact. energy: -0.002 local terms energy: -126.492945 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -35.444 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: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -386.957245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.957245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.991466 (E_RNA) where: Base-Base interactions energy: -267.781 where: short stacking energy: -121.219 Base-Backbone interact. energy: -0.542 local terms energy: -118.669067 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -36.129 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: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -380.172850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.172850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.535389 (E_RNA) where: Base-Base interactions energy: -254.398 where: short stacking energy: -111.226 Base-Backbone interact. energy: -0.162 local terms energy: -125.975746 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -373.638740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.638740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.832763 (E_RNA) where: Base-Base interactions energy: -263.024 where: short stacking energy: -114.627 Base-Backbone interact. energy: -0.340 local terms energy: -110.468597 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -360.409368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.409368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.826242 (E_RNA) where: Base-Base interactions energy: -241.646 where: short stacking energy: -105.245 Base-Backbone interact. energy: -0.027 local terms energy: -119.152788 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -34.505 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: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -362.227961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.227961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.716828 (E_RNA) where: Base-Base interactions energy: -249.731 where: short stacking energy: -106.923 Base-Backbone interact. energy: -1.355 local terms energy: -111.631105 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -35.448 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: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -350.203001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.203001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.323101 (E_RNA) where: Base-Base interactions energy: -242.379 where: short stacking energy: -97.594 Base-Backbone interact. energy: -0.255 local terms energy: -107.689441 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -31.426 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -352.655065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.655065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.807550 (E_RNA) where: Base-Base interactions energy: -238.126 where: short stacking energy: -107.753 Base-Backbone interact. energy: -0.169 local terms energy: -114.512502 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -30.748 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: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -350.106390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.106390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.136739 (E_RNA) where: Base-Base interactions energy: -232.740 where: short stacking energy: -102.348 Base-Backbone interact. energy: -0.063 local terms energy: -117.333451 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -326.185223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.185223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.726167 (E_RNA) where: Base-Base interactions energy: -219.310 where: short stacking energy: -93.814 Base-Backbone interact. energy: -0.115 local terms energy: -107.301114 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -30.800 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -394.067819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.067819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.398060 (E_RNA) where: Base-Base interactions energy: -264.218 where: short stacking energy: -115.543 Base-Backbone interact. energy: -0.100 local terms energy: -130.080476 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -388.528457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.528457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.713240 (E_RNA) where: Base-Base interactions energy: -267.864 where: short stacking energy: -113.219 Base-Backbone interact. energy: -0.008 local terms energy: -120.840788 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -38.121 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: 231 Temperature: 1.000000 Total energy: -381.932656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.932656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.031938 (E_RNA) where: Base-Base interactions energy: -266.859 where: short stacking energy: -116.699 Base-Backbone interact. energy: -0.303 local terms energy: -114.870058 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -32.513 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: 231 Temperature: 1.050000 Total energy: -366.848159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.848159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.133952 (E_RNA) where: Base-Base interactions energy: -248.878 where: short stacking energy: -109.484 Base-Backbone interact. energy: -0.853 local terms energy: -117.403007 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -30.785 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -362.026265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.026265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.506218 (E_RNA) where: Base-Base interactions energy: -243.075 where: short stacking energy: -111.616 Base-Backbone interact. energy: -0.182 local terms energy: -119.249750 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -350.294921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.294921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.699506 (E_RNA) where: Base-Base interactions energy: -236.372 where: short stacking energy: -107.202 Base-Backbone interact. energy: -0.066 local terms energy: -114.262284 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -36.836 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: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -351.567335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.567335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.971682 (E_RNA) where: Base-Base interactions energy: -233.457 where: short stacking energy: -105.903 Base-Backbone interact. energy: -0.089 local terms energy: -118.425557 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -343.909344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.909344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.907638 (E_RNA) where: Base-Base interactions energy: -234.633 where: short stacking energy: -105.030 Base-Backbone interact. energy: -0.195 local terms energy: -110.079813 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -31.063 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: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -336.500004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.500004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.085345 (E_RNA) where: Base-Base interactions energy: -229.675 where: short stacking energy: -105.200 Base-Backbone interact. energy: 0.861 local terms energy: -108.271819 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -33.359 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: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -309.711766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.711766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.024582 (E_RNA) where: Base-Base interactions energy: -213.062 where: short stacking energy: -95.241 Base-Backbone interact. energy: -1.232 local terms energy: -95.730450 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -32.069 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: 232 Temperature: 0.900000 Total energy: -391.878336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.878336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.977930 (E_RNA) where: Base-Base interactions energy: -262.527 where: short stacking energy: -123.100 Base-Backbone interact. energy: -0.016 local terms energy: -129.435726 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -389.853195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.853195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.159784 (E_RNA) where: Base-Base interactions energy: -261.373 where: short stacking energy: -119.701 Base-Backbone interact. energy: -0.079 local terms energy: -128.706822 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -371.495474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.495474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.675152 (E_RNA) where: Base-Base interactions energy: -253.396 where: short stacking energy: -115.615 Base-Backbone interact. energy: -0.016 local terms energy: -118.263603 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -368.829951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.829951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.143063 (E_RNA) where: Base-Base interactions energy: -258.075 where: short stacking energy: -110.585 Base-Backbone interact. energy: -0.316 local terms energy: -110.752008 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -31.590 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -357.617225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.617225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.775468 (E_RNA) where: Base-Base interactions energy: -243.944 where: short stacking energy: -107.312 Base-Backbone interact. energy: -0.005 local terms energy: -113.826212 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -32.752 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -357.575762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.575762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.575762 (E_RNA) where: Base-Base interactions energy: -243.327 where: short stacking energy: -104.613 Base-Backbone interact. energy: -0.004 local terms energy: -114.245557 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -33.501 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -350.232528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.232528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.248910 (E_RNA) where: Base-Base interactions energy: -234.790 where: short stacking energy: -105.364 Base-Backbone interact. energy: 0.029 local terms energy: -115.487554 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -342.920044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.920044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.371594 (E_RNA) where: Base-Base interactions energy: -232.891 where: short stacking energy: -112.389 Base-Backbone interact. energy: -0.060 local terms energy: -110.420960 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -33.943 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: 232 Temperature: 1.300000 Total energy: -280.350575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.350575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.550902 (E_RNA) where: Base-Base interactions energy: -186.866 where: short stacking energy: -79.044 Base-Backbone interact. energy: 0.661 local terms energy: -95.345305 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -26.234 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -324.346525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.346525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.559264 (E_RNA) where: Base-Base interactions energy: -217.388 where: short stacking energy: -94.889 Base-Backbone interact. energy: 0.389 local terms energy: -107.560580 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -29.593 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: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -405.320919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.320919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.320919 (E_RNA) where: Base-Base interactions energy: -269.399 where: short stacking energy: -121.857 Base-Backbone interact. energy: -0.703 local terms energy: -135.218803 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -383.862030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.862030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.958637 (E_RNA) where: Base-Base interactions energy: -253.634 where: short stacking energy: -115.766 Base-Backbone interact. energy: -0.409 local terms energy: -129.915746 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -374.545066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.545066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.703299 (E_RNA) where: Base-Base interactions energy: -260.341 where: short stacking energy: -119.589 Base-Backbone interact. energy: -0.009 local terms energy: -114.353441 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -34.212 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: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -366.152699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.152699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.226728 (E_RNA) where: Base-Base interactions energy: -255.272 where: short stacking energy: -111.410 Base-Backbone interact. energy: -1.036 local terms energy: -109.919203 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -31.962 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: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -368.422819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.422819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.804203 (E_RNA) where: Base-Base interactions energy: -257.879 where: short stacking energy: -115.570 Base-Backbone interact. energy: -0.108 local terms energy: -110.817342 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -36.645 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: 233 Temperature: 1.150000 Total energy: -349.345997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.345997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.773313 (E_RNA) where: Base-Base interactions energy: -226.825 where: short stacking energy: -104.445 Base-Backbone interact. energy: -0.034 local terms energy: -122.914320 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -343.699918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.699918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.064266 (E_RNA) where: Base-Base interactions energy: -229.009 where: short stacking energy: -97.796 Base-Backbone interact. energy: -0.231 local terms energy: -114.824088 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -349.784920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.784920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.185721 (E_RNA) where: Base-Base interactions energy: -238.435 where: short stacking energy: -105.493 Base-Backbone interact. energy: -0.051 local terms energy: -111.699739 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -30.578 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: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -295.735247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.735247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.060793 (E_RNA) where: Base-Base interactions energy: -189.261 where: short stacking energy: -79.846 Base-Backbone interact. energy: -0.509 local terms energy: -108.291191 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -26.541 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -322.003210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.003210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.316930 (E_RNA) where: Base-Base interactions energy: -219.417 where: short stacking energy: -93.901 Base-Backbone interact. energy: -0.002 local terms energy: -102.898178 where: bonds (distance) C4'-P energy: -11.835 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -30.516 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -385.066861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.066861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.226568 (E_RNA) where: Base-Base interactions energy: -265.885 where: short stacking energy: -115.013 Base-Backbone interact. energy: -0.169 local terms energy: -119.172839 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -34.942 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: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -390.152439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.152439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.175508 (E_RNA) where: Base-Base interactions energy: -268.928 where: short stacking energy: -123.215 Base-Backbone interact. energy: -0.363 local terms energy: -120.883679 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -34.761 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: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -378.216488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.216488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.493887 (E_RNA) where: Base-Base interactions energy: -249.443 where: short stacking energy: -109.616 Base-Backbone interact. energy: -0.593 local terms energy: -128.457264 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -371.917086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.917086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.995918 (E_RNA) where: Base-Base interactions energy: -258.929 where: short stacking energy: -109.113 Base-Backbone interact. energy: -0.106 local terms energy: -112.960362 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -28.041 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: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -361.184079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.184079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.554218 (E_RNA) where: Base-Base interactions energy: -243.155 where: short stacking energy: -113.351 Base-Backbone interact. energy: -0.000 local terms energy: -118.398731 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -34.266 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: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -351.879517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.879517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.114458 (E_RNA) where: Base-Base interactions energy: -236.946 where: short stacking energy: -108.928 Base-Backbone interact. energy: -0.176 local terms energy: -114.992570 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -30.887 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -344.219155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.219155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.413862 (E_RNA) where: Base-Base interactions energy: -237.418 where: short stacking energy: -97.925 Base-Backbone interact. energy: -0.094 local terms energy: -106.901731 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -28.756 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: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -340.378826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.378826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.677332 (E_RNA) where: Base-Base interactions energy: -229.716 where: short stacking energy: -107.853 Base-Backbone interact. energy: -0.008 local terms energy: -110.953399 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -31.712 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -329.247935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.247935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.631824 (E_RNA) where: Base-Base interactions energy: -230.801 where: short stacking energy: -99.184 Base-Backbone interact. energy: -0.094 local terms energy: -98.736374 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -301.217993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.217993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.276110 (E_RNA) where: Base-Base interactions energy: -212.702 where: short stacking energy: -91.293 Base-Backbone interact. energy: -0.453 local terms energy: -92.121663 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -28.433 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -392.966244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.966244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.094994 (E_RNA) where: Base-Base interactions energy: -264.675 where: short stacking energy: -118.376 Base-Backbone interact. energy: -0.597 local terms energy: -127.822808 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -390.022716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.022716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.064824 (E_RNA) where: Base-Base interactions energy: -268.053 where: short stacking energy: -118.539 Base-Backbone interact. energy: -0.009 local terms energy: -122.002469 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -372.764858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.764858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.039246 (E_RNA) where: Base-Base interactions energy: -252.824 where: short stacking energy: -113.242 Base-Backbone interact. energy: -0.592 local terms energy: -119.623165 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -368.758858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.758858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.043465 (E_RNA) where: Base-Base interactions energy: -249.836 where: short stacking energy: -108.755 Base-Backbone interact. energy: -0.000 local terms energy: -119.206585 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -35.145 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: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -351.493823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.493823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.604795 (E_RNA) where: Base-Base interactions energy: -233.767 where: short stacking energy: -100.032 Base-Backbone interact. energy: -0.026 local terms energy: -117.812760 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -27.780 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: 235 Temperature: 1.150000 Total energy: -363.301498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.301498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.380988 (E_RNA) where: Base-Base interactions energy: -242.475 where: short stacking energy: -106.128 Base-Backbone interact. energy: -0.048 local terms energy: -120.857340 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -34.927 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: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -348.067285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.067285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.733908 (E_RNA) where: Base-Base interactions energy: -240.187 where: short stacking energy: -109.699 Base-Backbone interact. energy: -0.381 local terms energy: -108.166356 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -30.762 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -329.493304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.493304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.907600 (E_RNA) where: Base-Base interactions energy: -233.522 where: short stacking energy: -105.806 Base-Backbone interact. energy: -0.043 local terms energy: -96.342733 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -31.142 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: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -329.307046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.307046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.542903 (E_RNA) where: Base-Base interactions energy: -225.220 where: short stacking energy: -92.639 Base-Backbone interact. energy: -0.292 local terms energy: -104.030224 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -30.762 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -287.084429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.084429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.337762 (E_RNA) where: Base-Base interactions energy: -195.573 where: short stacking energy: -81.378 Base-Backbone interact. energy: 0.525 local terms energy: -93.289219 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -20.789 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: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -398.618188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.618188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.709259 (E_RNA) where: Base-Base interactions energy: -266.443 where: short stacking energy: -119.758 Base-Backbone interact. energy: -0.471 local terms energy: -131.795785 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -38.732 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: 236 Temperature: 0.950000 Total energy: -395.892413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.892413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.158156 (E_RNA) where: Base-Base interactions energy: -267.898 where: short stacking energy: -118.099 Base-Backbone interact. energy: 0.069 local terms energy: -128.328932 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -378.721664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.721664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.885398 (E_RNA) where: Base-Base interactions energy: -256.262 where: short stacking energy: -114.812 Base-Backbone interact. energy: -0.351 local terms energy: -122.272630 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -372.783010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.783010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.377023 (E_RNA) where: Base-Base interactions energy: -252.634 where: short stacking energy: -121.415 Base-Backbone interact. energy: -0.023 local terms energy: -120.719657 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -360.909606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.909606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.133770 (E_RNA) where: Base-Base interactions energy: -256.045 where: short stacking energy: -114.423 Base-Backbone interact. energy: -0.998 local terms energy: -104.090865 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -358.684707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.684707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.929280 (E_RNA) where: Base-Base interactions energy: -244.755 where: short stacking energy: -111.120 Base-Backbone interact. energy: -0.018 local terms energy: -114.156834 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -33.400 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: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -346.119009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.119009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.533159 (E_RNA) where: Base-Base interactions energy: -233.123 where: short stacking energy: -104.557 Base-Backbone interact. energy: -0.103 local terms energy: -113.307474 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -12.404 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -341.333564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.333564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.477772 (E_RNA) where: Base-Base interactions energy: -227.200 where: short stacking energy: -93.573 Base-Backbone interact. energy: -0.078 local terms energy: -114.200590 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -34.627 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: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -319.304396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.304396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.474647 (E_RNA) where: Base-Base interactions energy: -225.024 where: short stacking energy: -89.466 Base-Backbone interact. energy: -0.129 local terms energy: -94.321671 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -29.078 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -311.656663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.656663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.617966 (E_RNA) where: Base-Base interactions energy: -212.208 where: short stacking energy: -91.789 Base-Backbone interact. energy: -0.113 local terms energy: -102.297207 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -28.494 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -401.959594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.959594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.024524 (E_RNA) where: Base-Base interactions energy: -269.227 where: short stacking energy: -125.736 Base-Backbone interact. energy: -0.304 local terms energy: -132.493412 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -382.573760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.573760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.670851 (E_RNA) where: Base-Base interactions energy: -265.912 where: short stacking energy: -120.761 Base-Backbone interact. energy: -0.001 local terms energy: -116.758226 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -34.144 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: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -381.710770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.710770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.104545 (E_RNA) where: Base-Base interactions energy: -262.250 where: short stacking energy: -116.645 Base-Backbone interact. energy: 1.117 local terms energy: -120.971743 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -33.666 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: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -375.129331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.129331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.209337 (E_RNA) where: Base-Base interactions energy: -249.042 where: short stacking energy: -113.287 Base-Backbone interact. energy: 0.157 local terms energy: -126.324010 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -35.461 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: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -364.018328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.018328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.123992 (E_RNA) where: Base-Base interactions energy: -244.829 where: short stacking energy: -110.910 Base-Backbone interact. energy: -0.159 local terms energy: -119.136056 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -32.410 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -350.255956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.255956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.486239 (E_RNA) where: Base-Base interactions energy: -241.399 where: short stacking energy: -106.269 Base-Backbone interact. energy: -0.256 local terms energy: -108.831157 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -34.077 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: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -348.079020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.079020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.213328 (E_RNA) where: Base-Base interactions energy: -235.285 where: short stacking energy: -103.394 Base-Backbone interact. energy: -0.188 local terms energy: -112.740723 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -33.836 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: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -317.679619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.679619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.170665 (E_RNA) where: Base-Base interactions energy: -224.588 where: short stacking energy: -96.223 Base-Backbone interact. energy: 1.483 local terms energy: -95.065515 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -28.871 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: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -328.300993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.300993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.924199 (E_RNA) where: Base-Base interactions energy: -225.661 where: short stacking energy: -94.441 Base-Backbone interact. energy: -0.361 local terms energy: -102.901815 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -29.316 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -325.505921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.505921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.743805 (E_RNA) where: Base-Base interactions energy: -232.887 where: short stacking energy: -102.870 Base-Backbone interact. energy: -0.124 local terms energy: -92.732617 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -12.519 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -29.539 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -396.078276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.078276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.309204 (E_RNA) where: Base-Base interactions energy: -266.402 where: short stacking energy: -120.944 Base-Backbone interact. energy: -0.603 local terms energy: -129.303853 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -384.730886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.730886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.864529 (E_RNA) where: Base-Base interactions energy: -261.640 where: short stacking energy: -121.191 Base-Backbone interact. energy: -0.014 local terms energy: -123.210626 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -375.750851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.750851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.885718 (E_RNA) where: Base-Base interactions energy: -260.121 where: short stacking energy: -121.197 Base-Backbone interact. energy: -0.362 local terms energy: -115.402698 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -31.996 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -364.546388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.546388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.752003 (E_RNA) where: Base-Base interactions energy: -257.246 where: short stacking energy: -109.114 Base-Backbone interact. energy: -0.013 local terms energy: -107.492899 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -32.883 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: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -360.562670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.562670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.779041 (E_RNA) where: Base-Base interactions energy: -251.068 where: short stacking energy: -106.067 Base-Backbone interact. energy: -0.266 local terms energy: -109.445822 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -31.791 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -358.933854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.933854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.260573 (E_RNA) where: Base-Base interactions energy: -244.481 where: short stacking energy: -110.011 Base-Backbone interact. energy: -0.093 local terms energy: -114.686217 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -348.262831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.262831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.323908 (E_RNA) where: Base-Base interactions energy: -235.578 where: short stacking energy: -105.420 Base-Backbone interact. energy: 1.469 local terms energy: -114.214821 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -33.732 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: 238 Temperature: 1.250000 Total energy: -339.074856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.074856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.558929 (E_RNA) where: Base-Base interactions energy: -241.976 where: short stacking energy: -110.722 Base-Backbone interact. energy: -0.092 local terms energy: -97.490847 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -32.342 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: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -337.660684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.660684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.002099 (E_RNA) where: Base-Base interactions energy: -233.631 where: short stacking energy: -102.607 Base-Backbone interact. energy: -0.611 local terms energy: -103.759563 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -12.390 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -35.063 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -320.630070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.630070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.909953 (E_RNA) where: Base-Base interactions energy: -225.269 where: short stacking energy: -104.715 Base-Backbone interact. energy: -0.491 local terms energy: -95.150140 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -23.747 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: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -392.066932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.066932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.274205 (E_RNA) where: Base-Base interactions energy: -280.351 where: short stacking energy: -120.043 Base-Backbone interact. energy: -0.297 local terms energy: -111.625899 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -381.720541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.720541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.904355 (E_RNA) where: Base-Base interactions energy: -257.485 where: short stacking energy: -115.513 Base-Backbone interact. energy: -0.100 local terms energy: -124.319153 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -38.471 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: 239 Temperature: 1.000000 Total energy: -379.602797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.602797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.719187 (E_RNA) where: Base-Base interactions energy: -258.085 where: short stacking energy: -120.492 Base-Backbone interact. energy: -0.011 local terms energy: -121.623785 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -39.330 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: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -372.171963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.171963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.441586 (E_RNA) where: Base-Base interactions energy: -255.426 where: short stacking energy: -106.599 Base-Backbone interact. energy: -0.674 local terms energy: -116.340715 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -32.785 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: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -345.957016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.957016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.260559 (E_RNA) where: Base-Base interactions energy: -237.660 where: short stacking energy: -94.585 Base-Backbone interact. energy: -0.183 local terms energy: -108.417969 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -29.430 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: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -355.684051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.684051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.979333 (E_RNA) where: Base-Base interactions energy: -242.160 where: short stacking energy: -110.148 Base-Backbone interact. energy: -1.071 local terms energy: -112.748033 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -360.140464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.140464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.305099 (E_RNA) where: Base-Base interactions energy: -236.016 where: short stacking energy: -103.860 Base-Backbone interact. energy: -0.022 local terms energy: -124.266292 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -31.975 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -329.644450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.644450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.952929 (E_RNA) where: Base-Base interactions energy: -229.514 where: short stacking energy: -102.438 Base-Backbone interact. energy: -0.103 local terms energy: -100.336027 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -12.931 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -33.492 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: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -325.898409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.898409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.266073 (E_RNA) where: Base-Base interactions energy: -230.720 where: short stacking energy: -103.334 Base-Backbone interact. energy: -0.056 local terms energy: -95.490216 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -31.813 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: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -323.737350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.737350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.989385 (E_RNA) where: Base-Base interactions energy: -222.870 where: short stacking energy: -89.958 Base-Backbone interact. energy: -0.002 local terms energy: -101.117549 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -26.658 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -396.137747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.137747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.271365 (E_RNA) where: Base-Base interactions energy: -266.447 where: short stacking energy: -125.248 Base-Backbone interact. energy: -0.048 local terms energy: -129.776686 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -395.768723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.768723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.806318 (E_RNA) where: Base-Base interactions energy: -265.316 where: short stacking energy: -122.001 Base-Backbone interact. energy: -0.240 local terms energy: -130.249857 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -36.147 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: 240 Temperature: 1.000000 Total energy: -381.593030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.593030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.735038 (E_RNA) where: Base-Base interactions energy: -258.398 where: short stacking energy: -109.421 Base-Backbone interact. energy: -0.399 local terms energy: -122.937755 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -36.481 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: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -392.246418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.246418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.342822 (E_RNA) where: Base-Base interactions energy: -265.873 where: short stacking energy: -122.215 Base-Backbone interact. energy: -0.093 local terms energy: -126.377306 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -346.079477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.079477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.312530 (E_RNA) where: Base-Base interactions energy: -233.409 where: short stacking energy: -97.044 Base-Backbone interact. energy: -0.736 local terms energy: -112.167569 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -27.726 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: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -354.580235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.580235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.813544 (E_RNA) where: Base-Base interactions energy: -240.691 where: short stacking energy: -112.267 Base-Backbone interact. energy: -0.010 local terms energy: -114.113031 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -352.412111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.412111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.751073 (E_RNA) where: Base-Base interactions energy: -244.925 where: short stacking energy: -111.168 Base-Backbone interact. energy: -0.069 local terms energy: -107.756872 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -327.428497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.428497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.669862 (E_RNA) where: Base-Base interactions energy: -218.613 where: short stacking energy: -100.154 Base-Backbone interact. energy: -0.139 local terms energy: -108.917512 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -26.736 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: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -330.174485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.174485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.571264 (E_RNA) where: Base-Base interactions energy: -234.096 where: short stacking energy: -105.424 Base-Backbone interact. energy: -0.105 local terms energy: -96.370797 where: bonds (distance) C4'-P energy: -6.697 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -297.007373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.007373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.357901 (E_RNA) where: Base-Base interactions energy: -203.478 where: short stacking energy: -81.678 Base-Backbone interact. energy: -0.118 local terms energy: -93.761612 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -24.738 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -393.815245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.815245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.393874 (E_RNA) where: Base-Base interactions energy: -276.362 where: short stacking energy: -121.831 Base-Backbone interact. energy: -0.006 local terms energy: -118.025622 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -34.040 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -392.682326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.682326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.736543 (E_RNA) where: Base-Base interactions energy: -268.810 where: short stacking energy: -120.500 Base-Backbone interact. energy: -0.415 local terms energy: -123.511343 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -37.498 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: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -370.373676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.373676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.464977 (E_RNA) where: Base-Base interactions energy: -255.283 where: short stacking energy: -118.748 Base-Backbone interact. energy: -0.007 local terms energy: -115.175034 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -33.611 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: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -374.218061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.218061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.481145 (E_RNA) where: Base-Base interactions energy: -260.165 where: short stacking energy: -117.684 Base-Backbone interact. energy: -0.050 local terms energy: -114.266426 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -37.243 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: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -358.571345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.571345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.713454 (E_RNA) where: Base-Base interactions energy: -242.001 where: short stacking energy: -102.697 Base-Backbone interact. energy: -1.998 local terms energy: -114.715025 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -37.524 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: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -355.961466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.961466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.302176 (E_RNA) where: Base-Base interactions energy: -241.441 where: short stacking energy: -109.904 Base-Backbone interact. energy: -0.614 local terms energy: -114.246843 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -33.327 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: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -353.752304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.752304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.864147 (E_RNA) where: Base-Base interactions energy: -235.884 where: short stacking energy: -105.025 Base-Backbone interact. energy: -0.313 local terms energy: -117.667647 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -29.915 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: 241 Temperature: 1.250000 Total energy: -349.256244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.256244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.379539 (E_RNA) where: Base-Base interactions energy: -232.464 where: short stacking energy: -99.889 Base-Backbone interact. energy: -0.011 local terms energy: -116.904703 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -29.460 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: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -321.548375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.548375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.830613 (E_RNA) where: Base-Base interactions energy: -224.648 where: short stacking energy: -97.497 Base-Backbone interact. energy: -0.454 local terms energy: -96.728483 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -27.665 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: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -325.776564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.776564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.326364 (E_RNA) where: Base-Base interactions energy: -228.649 where: short stacking energy: -99.239 Base-Backbone interact. energy: -0.047 local terms energy: -97.629537 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -28.055 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: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -390.387270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.387270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.518272 (E_RNA) where: Base-Base interactions energy: -268.559 where: short stacking energy: -115.171 Base-Backbone interact. energy: -0.064 local terms energy: -121.895479 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -32.777 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: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -390.527660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.527660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.702506 (E_RNA) where: Base-Base interactions energy: -265.400 where: short stacking energy: -119.919 Base-Backbone interact. energy: -0.393 local terms energy: -124.909956 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -38.925 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: 242 Temperature: 1.000000 Total energy: -370.974318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.974318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.136498 (E_RNA) where: Base-Base interactions energy: -247.170 where: short stacking energy: -108.234 Base-Backbone interact. energy: -0.002 local terms energy: -123.964436 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -377.437304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.437304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.670917 (E_RNA) where: Base-Base interactions energy: -264.602 where: short stacking energy: -121.367 Base-Backbone interact. energy: -0.001 local terms energy: -113.067353 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -355.454349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.454349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.826822 (E_RNA) where: Base-Base interactions energy: -245.646 where: short stacking energy: -108.358 Base-Backbone interact. energy: -0.090 local terms energy: -110.089986 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -32.142 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: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -354.887414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.887414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.393672 (E_RNA) where: Base-Base interactions energy: -241.249 where: short stacking energy: -98.805 Base-Backbone interact. energy: -0.143 local terms energy: -114.002018 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -351.242661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.242661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.485659 (E_RNA) where: Base-Base interactions energy: -253.036 where: short stacking energy: -109.019 Base-Backbone interact. energy: -0.119 local terms energy: -98.330964 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -30.453 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: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -339.217316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.217316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.411806 (E_RNA) where: Base-Base interactions energy: -235.853 where: short stacking energy: -105.067 Base-Backbone interact. energy: -0.424 local terms energy: -103.134990 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -334.239709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.239709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.496399 (E_RNA) where: Base-Base interactions energy: -235.240 where: short stacking energy: -99.418 Base-Backbone interact. energy: -0.121 local terms energy: -99.134854 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -30.195 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -320.977427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.977427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.148366 (E_RNA) where: Base-Base interactions energy: -230.481 where: short stacking energy: -101.512 Base-Backbone interact. energy: -0.133 local terms energy: -90.533845 where: bonds (distance) C4'-P energy: -10.512 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -31.751 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: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -386.511302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.511302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.550450 (E_RNA) where: Base-Base interactions energy: -262.231 where: short stacking energy: -112.257 Base-Backbone interact. energy: 0.849 local terms energy: -125.168188 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -32.531 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -374.812116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.812116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.909303 (E_RNA) where: Base-Base interactions energy: -255.967 where: short stacking energy: -107.173 Base-Backbone interact. energy: -0.168 local terms energy: -118.774043 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -33.837 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: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -382.581937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.581937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.029304 (E_RNA) where: Base-Base interactions energy: -258.091 where: short stacking energy: -114.147 Base-Backbone interact. energy: -0.263 local terms energy: -124.675828 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -33.323 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: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -363.806924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.806924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.932984 (E_RNA) where: Base-Base interactions energy: -253.079 where: short stacking energy: -108.849 Base-Backbone interact. energy: -0.425 local terms energy: -110.428694 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -365.253835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.253835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.411329 (E_RNA) where: Base-Base interactions energy: -252.090 where: short stacking energy: -116.100 Base-Backbone interact. energy: -0.875 local terms energy: -112.445896 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -363.218878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.218878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.287257 (E_RNA) where: Base-Base interactions energy: -245.350 where: short stacking energy: -103.320 Base-Backbone interact. energy: -0.001 local terms energy: -117.936088 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -36.538 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: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -343.810523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.810523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.049597 (E_RNA) where: Base-Base interactions energy: -240.013 where: short stacking energy: -102.931 Base-Backbone interact. energy: -0.040 local terms energy: -103.997005 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -32.244 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: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -347.181173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.181173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.596750 (E_RNA) where: Base-Base interactions energy: -233.058 where: short stacking energy: -111.233 Base-Backbone interact. energy: -0.017 local terms energy: -114.521871 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -32.508 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: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -346.321914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.321914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.087975 (E_RNA) where: Base-Base interactions energy: -229.016 where: short stacking energy: -112.005 Base-Backbone interact. energy: 1.603 local terms energy: -119.674531 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -33.952 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -323.553881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.553881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.926337 (E_RNA) where: Base-Base interactions energy: -230.665 where: short stacking energy: -101.731 Base-Backbone interact. energy: -0.014 local terms energy: -93.247185 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -387.648695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.648695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.862862 (E_RNA) where: Base-Base interactions energy: -260.253 where: short stacking energy: -118.434 Base-Backbone interact. energy: -0.047 local terms energy: -127.563180 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -38.316 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: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -386.664168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.664168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.744389 (E_RNA) where: Base-Base interactions energy: -266.179 where: short stacking energy: -123.179 Base-Backbone interact. energy: -0.283 local terms energy: -120.281661 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -378.874498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.874498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.975332 (E_RNA) where: Base-Base interactions energy: -257.933 where: short stacking energy: -109.514 Base-Backbone interact. energy: 0.077 local terms energy: -121.119754 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -33.463 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: 244 Temperature: 1.050000 Total energy: -363.312707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.312707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.581527 (E_RNA) where: Base-Base interactions energy: -248.171 where: short stacking energy: -109.330 Base-Backbone interact. energy: -0.003 local terms energy: -115.408426 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -349.292690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.292690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.430571 (E_RNA) where: Base-Base interactions energy: -239.091 where: short stacking energy: -105.949 Base-Backbone interact. energy: -0.012 local terms energy: -110.327433 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -29.501 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -364.712317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.712317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.773295 (E_RNA) where: Base-Base interactions energy: -250.128 where: short stacking energy: -112.045 Base-Backbone interact. energy: -0.642 local terms energy: -114.003022 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -35.463 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: 244 Temperature: 1.200000 Total energy: -342.685294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.685294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.216198 (E_RNA) where: Base-Base interactions energy: -236.019 where: short stacking energy: -101.713 Base-Backbone interact. energy: -0.180 local terms energy: -107.016736 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -344.779085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.779085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.120911 (E_RNA) where: Base-Base interactions energy: -239.182 where: short stacking energy: -110.773 Base-Backbone interact. energy: 0.356 local terms energy: -106.294968 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -331.196936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.196936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.332686 (E_RNA) where: Base-Base interactions energy: -227.127 where: short stacking energy: -95.612 Base-Backbone interact. energy: -0.592 local terms energy: -103.614059 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -31.798 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -317.056716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.056716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.221967 (E_RNA) where: Base-Base interactions energy: -212.013 where: short stacking energy: -95.600 Base-Backbone interact. energy: -0.190 local terms energy: -105.019744 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -34.902 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: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -395.824250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.824250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.999145 (E_RNA) where: Base-Base interactions energy: -276.277 where: short stacking energy: -118.631 Base-Backbone interact. energy: 1.303 local terms energy: -121.024583 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -390.787347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.787347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.955632 (E_RNA) where: Base-Base interactions energy: -264.209 where: short stacking energy: -113.854 Base-Backbone interact. energy: -0.805 local terms energy: -125.942307 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -34.965 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: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -377.298785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.298785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.563608 (E_RNA) where: Base-Base interactions energy: -256.399 where: short stacking energy: -112.948 Base-Backbone interact. energy: -0.048 local terms energy: -121.116472 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -367.412954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.412954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.779065 (E_RNA) where: Base-Base interactions energy: -255.090 where: short stacking energy: -113.536 Base-Backbone interact. energy: -0.703 local terms energy: -111.985765 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -362.318611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.318611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.581983 (E_RNA) where: Base-Base interactions energy: -249.697 where: short stacking energy: -114.851 Base-Backbone interact. energy: -0.174 local terms energy: -112.710934 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -363.596660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.596660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.204932 (E_RNA) where: Base-Base interactions energy: -252.069 where: short stacking energy: -118.324 Base-Backbone interact. energy: -0.228 local terms energy: -111.908096 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -348.813753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.813753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.891625 (E_RNA) where: Base-Base interactions energy: -234.000 where: short stacking energy: -111.838 Base-Backbone interact. energy: -0.279 local terms energy: -114.612636 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -34.690 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -335.252762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.252762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.572605 (E_RNA) where: Base-Base interactions energy: -234.405 where: short stacking energy: -98.801 Base-Backbone interact. energy: -0.239 local terms energy: -100.928999 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -29.243 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: 245 Temperature: 1.300000 Total energy: -342.714103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.714103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.820746 (E_RNA) where: Base-Base interactions energy: -240.626 where: short stacking energy: -100.957 Base-Backbone interact. energy: -0.015 local terms energy: -102.180392 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -331.901243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.901243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.156755 (E_RNA) where: Base-Base interactions energy: -221.468 where: short stacking energy: -89.792 Base-Backbone interact. energy: -0.026 local terms energy: -110.661904 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -31.171 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: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -401.947293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.947293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.135292 (E_RNA) where: Base-Base interactions energy: -278.516 where: short stacking energy: -131.538 Base-Backbone interact. energy: -0.006 local terms energy: -123.613436 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -35.433 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: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -384.388155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.388155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.421947 (E_RNA) where: Base-Base interactions energy: -263.378 where: short stacking energy: -117.921 Base-Backbone interact. energy: -0.633 local terms energy: -120.411313 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -36.961 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: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -381.794412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.794412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.808966 (E_RNA) where: Base-Base interactions energy: -263.638 where: short stacking energy: -116.529 Base-Backbone interact. energy: -0.180 local terms energy: -117.991393 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -37.067 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: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -371.150296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.150296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.236303 (E_RNA) where: Base-Base interactions energy: -252.297 where: short stacking energy: -110.087 Base-Backbone interact. energy: -0.099 local terms energy: -118.840915 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -368.476332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.476332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.544090 (E_RNA) where: Base-Base interactions energy: -248.705 where: short stacking energy: -104.469 Base-Backbone interact. energy: -0.012 local terms energy: -119.827487 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -33.588 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: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -356.661173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.661173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.275714 (E_RNA) where: Base-Base interactions energy: -236.428 where: short stacking energy: -109.541 Base-Backbone interact. energy: -0.089 local terms energy: -120.759100 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -346.515638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.515638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.751992 (E_RNA) where: Base-Base interactions energy: -231.659 where: short stacking energy: -94.642 Base-Backbone interact. energy: 0.114 local terms energy: -115.207329 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -337.627840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.627840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.411542 (E_RNA) where: Base-Base interactions energy: -231.592 where: short stacking energy: -100.638 Base-Backbone interact. energy: -0.033 local terms energy: -106.786240 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -34.237 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -330.111967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.111967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.357770 (E_RNA) where: Base-Base interactions energy: -220.302 where: short stacking energy: -100.523 Base-Backbone interact. energy: -0.001 local terms energy: -110.054387 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -32.108 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: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -335.867868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.867868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.914685 (E_RNA) where: Base-Base interactions energy: -233.053 where: short stacking energy: -101.648 Base-Backbone interact. energy: -0.714 local terms energy: -102.147908 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -11.208 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -30.423 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -391.016204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.016204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.027988 (E_RNA) where: Base-Base interactions energy: -261.454 where: short stacking energy: -122.934 Base-Backbone interact. energy: -0.002 local terms energy: -129.571762 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -385.863237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.863237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.106164 (E_RNA) where: Base-Base interactions energy: -255.351 where: short stacking energy: -116.833 Base-Backbone interact. energy: -0.594 local terms energy: -130.160365 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -38.967 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: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -372.906104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.906104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.434947 (E_RNA) where: Base-Base interactions energy: -251.372 where: short stacking energy: -113.172 Base-Backbone interact. energy: -0.783 local terms energy: -121.280435 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -365.615218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.615218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.655779 (E_RNA) where: Base-Base interactions energy: -253.762 where: short stacking energy: -117.214 Base-Backbone interact. energy: -0.048 local terms energy: -111.845403 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -359.016560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.016560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.321368 (E_RNA) where: Base-Base interactions energy: -248.526 where: short stacking energy: -110.326 Base-Backbone interact. energy: -0.672 local terms energy: -110.123365 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -33.012 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: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -356.209125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.209125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.354580 (E_RNA) where: Base-Base interactions energy: -249.529 where: short stacking energy: -107.094 Base-Backbone interact. energy: -0.102 local terms energy: -106.722933 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -31.527 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -354.510069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.510069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.764839 (E_RNA) where: Base-Base interactions energy: -235.953 where: short stacking energy: -106.185 Base-Backbone interact. energy: -0.200 local terms energy: -118.612637 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -35.733 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: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -353.027867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.027867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.268103 (E_RNA) where: Base-Base interactions energy: -244.466 where: short stacking energy: -113.903 Base-Backbone interact. energy: -0.926 local terms energy: -107.876194 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -334.138419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.138419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.288654 (E_RNA) where: Base-Base interactions energy: -225.940 where: short stacking energy: -96.458 Base-Backbone interact. energy: -0.611 local terms energy: -107.737354 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -27.761 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: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -346.707387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.707387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.979444 (E_RNA) where: Base-Base interactions energy: -236.144 where: short stacking energy: -104.018 Base-Backbone interact. energy: -0.006 local terms energy: -110.829459 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -33.080 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: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -398.337784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.337784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.376929 (E_RNA) where: Base-Base interactions energy: -276.743 where: short stacking energy: -127.167 Base-Backbone interact. energy: -1.094 local terms energy: -120.540185 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -389.613258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.613258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.895013 (E_RNA) where: Base-Base interactions energy: -263.588 where: short stacking energy: -120.374 Base-Backbone interact. energy: -0.029 local terms energy: -126.277867 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -380.350560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.350560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.431517 (E_RNA) where: Base-Base interactions energy: -257.866 where: short stacking energy: -116.551 Base-Backbone interact. energy: -0.011 local terms energy: -122.554187 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -35.543 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: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -364.779276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.779276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.017482 (E_RNA) where: Base-Base interactions energy: -252.099 where: short stacking energy: -103.814 Base-Backbone interact. energy: -0.018 local terms energy: -112.901190 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -31.159 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: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -366.923018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.923018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.168269 (E_RNA) where: Base-Base interactions energy: -249.557 where: short stacking energy: -107.982 Base-Backbone interact. energy: -0.205 local terms energy: -117.406006 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -360.675398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.675398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.111583 (E_RNA) where: Base-Base interactions energy: -244.445 where: short stacking energy: -108.139 Base-Backbone interact. energy: -0.519 local terms energy: -116.147897 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -36.083 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: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -349.289256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.289256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.461400 (E_RNA) where: Base-Base interactions energy: -240.266 where: short stacking energy: -108.045 Base-Backbone interact. energy: -0.042 local terms energy: -109.153747 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -31.042 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: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -342.017225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.017225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.351115 (E_RNA) where: Base-Base interactions energy: -230.758 where: short stacking energy: -102.075 Base-Backbone interact. energy: -0.109 local terms energy: -111.483901 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -29.095 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -330.114709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.114709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.639114 (E_RNA) where: Base-Base interactions energy: -216.539 where: short stacking energy: -97.477 Base-Backbone interact. energy: -0.090 local terms energy: -114.010261 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -32.368 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: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -263.748688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.748688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.755793 (E_RNA) where: Base-Base interactions energy: -188.847 where: short stacking energy: -91.228 Base-Backbone interact. energy: -1.388 local terms energy: -76.520365 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: 3.555 tors. eta vs tors. theta energy: -18.480 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -394.919693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.919693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.955705 (E_RNA) where: Base-Base interactions energy: -269.637 where: short stacking energy: -118.783 Base-Backbone interact. energy: -0.456 local terms energy: -124.861938 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -34.086 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: 249 Temperature: 0.950000 Total energy: -384.530542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.530542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.644404 (E_RNA) where: Base-Base interactions energy: -257.796 where: short stacking energy: -116.554 Base-Backbone interact. energy: -0.002 local terms energy: -126.847084 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -35.481 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: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -380.060863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.060863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.185647 (E_RNA) where: Base-Base interactions energy: -260.315 where: short stacking energy: -114.667 Base-Backbone interact. energy: -0.402 local terms energy: -119.468351 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -373.718279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.718279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.862680 (E_RNA) where: Base-Base interactions energy: -246.112 where: short stacking energy: -113.542 Base-Backbone interact. energy: -0.593 local terms energy: -127.158206 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -36.303 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: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -352.438874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.438874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.901136 (E_RNA) where: Base-Base interactions energy: -241.077 where: short stacking energy: -108.127 Base-Backbone interact. energy: -0.074 local terms energy: -111.749209 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -34.039 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: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -374.320440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.320440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.747199 (E_RNA) where: Base-Base interactions energy: -249.430 where: short stacking energy: -112.344 Base-Backbone interact. energy: -0.041 local terms energy: -125.276289 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -351.568305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.568305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.640828 (E_RNA) where: Base-Base interactions energy: -240.831 where: short stacking energy: -103.601 Base-Backbone interact. energy: -0.674 local terms energy: -110.135913 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -344.818618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.818618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.244694 (E_RNA) where: Base-Base interactions energy: -236.162 where: short stacking energy: -94.353 Base-Backbone interact. energy: -0.547 local terms energy: -108.535120 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -328.297636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.297636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.029667 (E_RNA) where: Base-Base interactions energy: -220.649 where: short stacking energy: -95.655 Base-Backbone interact. energy: -0.870 local terms energy: -107.511181 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -33.463 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -283.677946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.677946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.684983 (E_RNA) where: Base-Base interactions energy: -189.630 where: short stacking energy: -76.068 Base-Backbone interact. energy: -0.097 local terms energy: -99.957427 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -24.517 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -384.132013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.132013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.571082 (E_RNA) where: Base-Base interactions energy: -259.020 where: short stacking energy: -116.990 Base-Backbone interact. energy: -0.297 local terms energy: -125.253777 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -32.908 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -388.566306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.566306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.576875 (E_RNA) where: Base-Base interactions energy: -258.384 where: short stacking energy: -119.157 Base-Backbone interact. energy: -0.635 local terms energy: -129.557337 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -384.032645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.032645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.272953 (E_RNA) where: Base-Base interactions energy: -264.861 where: short stacking energy: -116.645 Base-Backbone interact. energy: -1.803 local terms energy: -117.609246 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -34.653 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: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -369.226856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.226856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.295353 (E_RNA) where: Base-Base interactions energy: -249.596 where: short stacking energy: -106.478 Base-Backbone interact. energy: -0.091 local terms energy: -119.608308 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -363.012318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.012318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.268089 (E_RNA) where: Base-Base interactions energy: -244.403 where: short stacking energy: -112.508 Base-Backbone interact. energy: -0.425 local terms energy: -118.439596 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -32.982 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -358.856900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.856900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.506218 (E_RNA) where: Base-Base interactions energy: -245.152 where: short stacking energy: -106.105 Base-Backbone interact. energy: -0.035 local terms energy: -114.319080 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -29.538 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: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -343.524203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.524203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.905116 (E_RNA) where: Base-Base interactions energy: -231.582 where: short stacking energy: -106.675 Base-Backbone interact. energy: -0.055 local terms energy: -112.267367 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -28.533 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: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -346.208668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.208668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.380970 (E_RNA) where: Base-Base interactions energy: -238.669 where: short stacking energy: -100.909 Base-Backbone interact. energy: -0.053 local terms energy: -107.659421 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -32.026 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -317.147834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.147834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.817871 (E_RNA) where: Base-Base interactions energy: -206.118 where: short stacking energy: -88.641 Base-Backbone interact. energy: -0.001 local terms energy: -111.699202 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -323.022584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.022584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.241514 (E_RNA) where: Base-Base interactions energy: -226.145 where: short stacking energy: -99.217 Base-Backbone interact. energy: -0.021 local terms energy: -97.076370 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -28.632 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: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -386.671562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.671562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.876903 (E_RNA) where: Base-Base interactions energy: -258.445 where: short stacking energy: -119.986 Base-Backbone interact. energy: -0.596 local terms energy: -127.836351 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -34.762 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: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -388.319888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.319888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.487993 (E_RNA) where: Base-Base interactions energy: -264.217 where: short stacking energy: -119.931 Base-Backbone interact. energy: -0.002 local terms energy: -124.268880 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -381.408300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.408300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.616580 (E_RNA) where: Base-Base interactions energy: -256.256 where: short stacking energy: -115.060 Base-Backbone interact. energy: -0.548 local terms energy: -124.812239 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -366.093731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.093731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.186655 (E_RNA) where: Base-Base interactions energy: -241.790 where: short stacking energy: -105.962 Base-Backbone interact. energy: 0.256 local terms energy: -124.653057 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -34.249 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: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -366.921106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.921106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.177282 (E_RNA) where: Base-Base interactions energy: -252.162 where: short stacking energy: -110.444 Base-Backbone interact. energy: -0.005 local terms energy: -115.010137 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -357.591931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.591931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.800645 (E_RNA) where: Base-Base interactions energy: -247.682 where: short stacking energy: -115.937 Base-Backbone interact. energy: 0.269 local terms energy: -110.387630 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -349.594237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.594237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.664123 (E_RNA) where: Base-Base interactions energy: -237.385 where: short stacking energy: -104.604 Base-Backbone interact. energy: -0.103 local terms energy: -112.175433 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -33.499 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: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -350.528181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.528181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.756895 (E_RNA) where: Base-Base interactions energy: -238.394 where: short stacking energy: -103.474 Base-Backbone interact. energy: -0.112 local terms energy: -112.251465 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -340.776364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.776364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.188139 (E_RNA) where: Base-Base interactions energy: -236.050 where: short stacking energy: -103.190 Base-Backbone interact. energy: -0.051 local terms energy: -105.086591 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -30.163 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: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -297.076791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.076791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.562863 (E_RNA) where: Base-Base interactions energy: -202.433 where: short stacking energy: -88.896 Base-Backbone interact. energy: 0.376 local terms energy: -95.506338 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -20.919 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -370.094629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.094629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.158514 (E_RNA) where: Base-Base interactions energy: -248.454 where: short stacking energy: -100.463 Base-Backbone interact. energy: -1.547 local terms energy: -120.157453 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -374.635218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.635218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.062470 (E_RNA) where: Base-Base interactions energy: -263.715 where: short stacking energy: -106.226 Base-Backbone interact. energy: -0.001 local terms energy: -111.346174 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -28.674 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: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -383.157653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.157653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.213234 (E_RNA) where: Base-Base interactions energy: -259.373 where: short stacking energy: -110.947 Base-Backbone interact. energy: -0.012 local terms energy: -123.828880 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -369.529257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.529257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.016898 (E_RNA) where: Base-Base interactions energy: -253.543 where: short stacking energy: -117.243 Base-Backbone interact. energy: -0.083 local terms energy: -116.391223 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -31.437 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: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -365.071619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.071619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.300781 (E_RNA) where: Base-Base interactions energy: -255.263 where: short stacking energy: -107.185 Base-Backbone interact. energy: -0.172 local terms energy: -109.865868 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -32.102 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -345.262766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.262766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.523254 (E_RNA) where: Base-Base interactions energy: -236.093 where: short stacking energy: -97.507 Base-Backbone interact. energy: -0.267 local terms energy: -109.162957 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -29.392 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: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -351.417770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.417770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.589410 (E_RNA) where: Base-Base interactions energy: -237.241 where: short stacking energy: -109.559 Base-Backbone interact. energy: -0.013 local terms energy: -114.335487 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -346.931973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.931973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.422641 (E_RNA) where: Base-Base interactions energy: -234.529 where: short stacking energy: -110.803 Base-Backbone interact. energy: -0.396 local terms energy: -112.497092 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -329.761519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.761519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.846787 (E_RNA) where: Base-Base interactions energy: -227.520 where: short stacking energy: -99.459 Base-Backbone interact. energy: -0.763 local terms energy: -101.563717 where: bonds (distance) C4'-P energy: -10.423 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -298.001974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.001974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.397315 (E_RNA) where: Base-Base interactions energy: -205.716 where: short stacking energy: -85.606 Base-Backbone interact. energy: 1.007 local terms energy: -93.688780 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -386.403651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.403651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.767226 (E_RNA) where: Base-Base interactions energy: -261.207 where: short stacking energy: -120.606 Base-Backbone interact. energy: -0.090 local terms energy: -125.470354 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -382.732846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.732846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.841223 (E_RNA) where: Base-Base interactions energy: -257.720 where: short stacking energy: -117.319 Base-Backbone interact. energy: -0.659 local terms energy: -124.462405 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -36.542 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: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -377.363178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.363178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.389454 (E_RNA) where: Base-Base interactions energy: -260.997 where: short stacking energy: -114.796 Base-Backbone interact. energy: -0.509 local terms energy: -115.883637 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -369.084221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.084221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.572625 (E_RNA) where: Base-Base interactions energy: -247.566 where: short stacking energy: -108.746 Base-Backbone interact. energy: -0.305 local terms energy: -121.701145 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -33.748 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: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -372.157684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.157684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.301364 (E_RNA) where: Base-Base interactions energy: -250.916 where: short stacking energy: -113.354 Base-Backbone interact. energy: -0.577 local terms energy: -120.808349 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -33.336 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: 253 Temperature: 1.150000 Total energy: -355.909775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.909775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.962076 (E_RNA) where: Base-Base interactions energy: -243.990 where: short stacking energy: -104.730 Base-Backbone interact. energy: -0.084 local terms energy: -111.888465 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -344.552897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.552897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.554808 (E_RNA) where: Base-Base interactions energy: -237.441 where: short stacking energy: -98.565 Base-Backbone interact. energy: -0.728 local terms energy: -106.386018 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -29.482 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: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -345.297161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.297161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.524736 (E_RNA) where: Base-Base interactions energy: -242.065 where: short stacking energy: -102.553 Base-Backbone interact. energy: -0.154 local terms energy: -103.306432 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -31.108 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: 253 Temperature: 1.300000 Total energy: -330.929806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.929806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.366002 (E_RNA) where: Base-Base interactions energy: -226.984 where: short stacking energy: -101.211 Base-Backbone interact. energy: -0.673 local terms energy: -103.708306 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -32.971 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -321.260508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.260508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.355726 (E_RNA) where: Base-Base interactions energy: -223.075 where: short stacking energy: -95.823 Base-Backbone interact. energy: -0.861 local terms energy: -97.419611 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -29.637 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -396.471382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.471382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.620327 (E_RNA) where: Base-Base interactions energy: -269.376 where: short stacking energy: -119.811 Base-Backbone interact. energy: -0.002 local terms energy: -127.242145 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -381.449331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.449331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.454204 (E_RNA) where: Base-Base interactions energy: -256.949 where: short stacking energy: -116.970 Base-Backbone interact. energy: -0.031 local terms energy: -124.474625 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -389.429411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.429411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.702705 (E_RNA) where: Base-Base interactions energy: -259.809 where: short stacking energy: -118.043 Base-Backbone interact. energy: -2.024 local terms energy: -127.869920 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -36.987 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: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -368.018329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.018329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.094369 (E_RNA) where: Base-Base interactions energy: -255.912 where: short stacking energy: -109.895 Base-Backbone interact. energy: 0.206 local terms energy: -112.387801 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -29.560 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -362.375020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.375020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.746688 (E_RNA) where: Base-Base interactions energy: -246.420 where: short stacking energy: -107.934 Base-Backbone interact. energy: -0.991 local terms energy: -115.335008 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -32.830 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: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -344.627469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.627469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.059017 (E_RNA) where: Base-Base interactions energy: -226.464 where: short stacking energy: -93.238 Base-Backbone interact. energy: 0.397 local terms energy: -118.992494 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -349.666410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.666410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.912873 (E_RNA) where: Base-Base interactions energy: -240.939 where: short stacking energy: -107.004 Base-Backbone interact. energy: 2.004 local terms energy: -110.977959 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -31.127 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: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -344.050916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.050916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.664041 (E_RNA) where: Base-Base interactions energy: -234.997 where: short stacking energy: -101.150 Base-Backbone interact. energy: -0.274 local terms energy: -109.393871 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -34.003 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: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -332.219431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.219431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.383182 (E_RNA) where: Base-Base interactions energy: -231.435 where: short stacking energy: -97.971 Base-Backbone interact. energy: -0.020 local terms energy: -100.927840 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -31.763 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -323.327996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.327996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.563940 (E_RNA) where: Base-Base interactions energy: -223.668 where: short stacking energy: -98.624 Base-Backbone interact. energy: -0.010 local terms energy: -99.885829 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -31.795 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: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -393.073238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.073238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.096466 (E_RNA) where: Base-Base interactions energy: -265.380 where: short stacking energy: -120.114 Base-Backbone interact. energy: -2.720 local terms energy: -124.996433 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -36.815 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: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -392.891631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.891631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.924888 (E_RNA) where: Base-Base interactions energy: -268.498 where: short stacking energy: -116.958 Base-Backbone interact. energy: -0.001 local terms energy: -124.426163 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -39.627 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: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -376.014262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.014262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.254655 (E_RNA) where: Base-Base interactions energy: -257.690 where: short stacking energy: -111.200 Base-Backbone interact. energy: -0.376 local terms energy: -118.188690 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -371.738431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.738431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.120661 (E_RNA) where: Base-Base interactions energy: -259.152 where: short stacking energy: -117.236 Base-Backbone interact. energy: -0.446 local terms energy: -112.522219 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -36.141 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: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -372.546089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.546089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.167724 (E_RNA) where: Base-Base interactions energy: -261.410 where: short stacking energy: -114.225 Base-Backbone interact. energy: -0.768 local terms energy: -110.989573 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -29.694 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: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -351.090214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.090214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.115829 (E_RNA) where: Base-Base interactions energy: -245.962 where: short stacking energy: -107.432 Base-Backbone interact. energy: -0.347 local terms energy: -104.807408 where: bonds (distance) C4'-P energy: -11.325 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -35.719 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: 255 Temperature: 1.200000 Total energy: -347.517593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.517593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.689327 (E_RNA) where: Base-Base interactions energy: -236.112 where: short stacking energy: -108.446 Base-Backbone interact. energy: -0.066 local terms energy: -111.511474 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -341.999678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.999678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.061576 (E_RNA) where: Base-Base interactions energy: -237.587 where: short stacking energy: -111.875 Base-Backbone interact. energy: -0.787 local terms energy: -103.688139 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -7.661 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -337.227654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.227654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.542417 (E_RNA) where: Base-Base interactions energy: -231.025 where: short stacking energy: -105.518 Base-Backbone interact. energy: 0.004 local terms energy: -106.521668 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -299.506694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.506694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.953214 (E_RNA) where: Base-Base interactions energy: -204.310 where: short stacking energy: -82.258 Base-Backbone interact. energy: -0.063 local terms energy: -95.580851 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -26.645 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: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -391.254222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.254222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.265049 (E_RNA) where: Base-Base interactions energy: -270.322 where: short stacking energy: -122.105 Base-Backbone interact. energy: -0.116 local terms energy: -120.827217 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -388.772612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.772612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.875718 (E_RNA) where: Base-Base interactions energy: -268.806 where: short stacking energy: -122.251 Base-Backbone interact. energy: 0.454 local terms energy: -120.523791 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -33.985 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -381.012280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.012280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.066000 (E_RNA) where: Base-Base interactions energy: -250.784 where: short stacking energy: -113.870 Base-Backbone interact. energy: -0.001 local terms energy: -130.281541 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -38.639 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: 256 Temperature: 1.050000 Total energy: -378.260839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.260839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.631148 (E_RNA) where: Base-Base interactions energy: -261.040 where: short stacking energy: -114.612 Base-Backbone interact. energy: -0.096 local terms energy: -117.495780 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -33.105 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: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -359.668545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.668545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.778676 (E_RNA) where: Base-Base interactions energy: -250.875 where: short stacking energy: -108.812 Base-Backbone interact. energy: -0.049 local terms energy: -108.854838 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -33.556 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -362.069138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.069138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.281685 (E_RNA) where: Base-Base interactions energy: -249.411 where: short stacking energy: -101.228 Base-Backbone interact. energy: -0.531 local terms energy: -112.340240 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -28.607 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -348.920797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.920797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.032433 (E_RNA) where: Base-Base interactions energy: -232.370 where: short stacking energy: -93.529 Base-Backbone interact. energy: -0.158 local terms energy: -116.504263 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -31.109 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -342.805732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.805732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.188566 (E_RNA) where: Base-Base interactions energy: -231.877 where: short stacking energy: -106.960 Base-Backbone interact. energy: -0.001 local terms energy: -111.310766 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -31.494 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: 256 Temperature: 1.300000 Total energy: -331.740715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.740715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.770968 (E_RNA) where: Base-Base interactions energy: -232.389 where: short stacking energy: -101.149 Base-Backbone interact. energy: -0.224 local terms energy: -101.158555 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -304.913899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.913899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.104402 (E_RNA) where: Base-Base interactions energy: -209.971 where: short stacking energy: -83.231 Base-Backbone interact. energy: -0.073 local terms energy: -97.059843 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -27.619 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -388.600003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.600003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.841589 (E_RNA) where: Base-Base interactions energy: -256.989 where: short stacking energy: -117.741 Base-Backbone interact. energy: -0.283 local terms energy: -131.568991 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -39.287 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: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -385.680618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.680618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.853681 (E_RNA) where: Base-Base interactions energy: -268.277 where: short stacking energy: -125.256 Base-Backbone interact. energy: -0.002 local terms energy: -117.575020 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -35.352 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: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -374.910367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.910367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.359444 (E_RNA) where: Base-Base interactions energy: -254.958 where: short stacking energy: -115.449 Base-Backbone interact. energy: -0.431 local terms energy: -119.969498 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -376.306165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.306165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.355680 (E_RNA) where: Base-Base interactions energy: -267.399 where: short stacking energy: -123.479 Base-Backbone interact. energy: -0.042 local terms energy: -108.914853 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -35.211 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: 257 Temperature: 1.100000 Total energy: -364.483314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.483314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.696199 (E_RNA) where: Base-Base interactions energy: -250.692 where: short stacking energy: -107.320 Base-Backbone interact. energy: 2.577 local terms energy: -116.581212 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -31.540 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: 257 Temperature: 1.150000 Total energy: -350.221150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.221150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.907194 (E_RNA) where: Base-Base interactions energy: -246.826 where: short stacking energy: -111.295 Base-Backbone interact. energy: -0.323 local terms energy: -103.758303 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -36.766 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: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -348.111099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.111099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.271098 (E_RNA) where: Base-Base interactions energy: -236.351 where: short stacking energy: -107.304 Base-Backbone interact. energy: -0.542 local terms energy: -111.377815 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -32.028 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: 257 Temperature: 1.250000 Total energy: -344.938439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.938439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.361933 (E_RNA) where: Base-Base interactions energy: -239.529 where: short stacking energy: -97.725 Base-Backbone interact. energy: -0.088 local terms energy: -105.745500 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -31.577 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: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -333.763550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.763550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.862149 (E_RNA) where: Base-Base interactions energy: -235.948 where: short stacking energy: -106.400 Base-Backbone interact. energy: -0.111 local terms energy: -97.803008 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -11.016 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -331.990623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.990623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.016276 (E_RNA) where: Base-Base interactions energy: -235.630 where: short stacking energy: -99.502 Base-Backbone interact. energy: -0.249 local terms energy: -96.137628 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -26.879 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: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -389.624800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.624800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.709279 (E_RNA) where: Base-Base interactions energy: -264.353 where: short stacking energy: -122.440 Base-Backbone interact. energy: -0.010 local terms energy: -125.346276 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -38.596 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: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -383.538460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.538460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.764229 (E_RNA) where: Base-Base interactions energy: -262.365 where: short stacking energy: -121.237 Base-Backbone interact. energy: -0.018 local terms energy: -121.381277 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -36.550 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: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -379.787247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.787247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.515168 (E_RNA) where: Base-Base interactions energy: -260.575 where: short stacking energy: -113.228 Base-Backbone interact. energy: -0.090 local terms energy: -119.850505 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -33.292 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: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -374.412034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.412034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.487874 (E_RNA) where: Base-Base interactions energy: -253.407 where: short stacking energy: -116.331 Base-Backbone interact. energy: -0.418 local terms energy: -120.662882 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -37.494 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: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -369.894217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.894217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.365409 (E_RNA) where: Base-Base interactions energy: -246.689 where: short stacking energy: -117.301 Base-Backbone interact. energy: -0.002 local terms energy: -123.674028 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -354.621760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.621760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.056913 (E_RNA) where: Base-Base interactions energy: -239.382 where: short stacking energy: -103.033 Base-Backbone interact. energy: 1.004 local terms energy: -116.678878 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -34.419 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: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -352.184773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.184773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.277410 (E_RNA) where: Base-Base interactions energy: -241.529 where: short stacking energy: -102.531 Base-Backbone interact. energy: -0.040 local terms energy: -110.709180 where: bonds (distance) C4'-P energy: -9.453 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -349.413392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.413392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.645640 (E_RNA) where: Base-Base interactions energy: -240.679 where: short stacking energy: -98.539 Base-Backbone interact. energy: -0.117 local terms energy: -108.849778 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -29.932 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -325.991109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.991109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.600453 (E_RNA) where: Base-Base interactions energy: -226.988 where: short stacking energy: -94.752 Base-Backbone interact. energy: 0.621 local terms energy: -100.233592 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -31.470 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: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -341.813105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.813105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.449769 (E_RNA) where: Base-Base interactions energy: -228.902 where: short stacking energy: -95.336 Base-Backbone interact. energy: -0.035 local terms energy: -113.513135 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -30.940 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -399.987980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.987980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.017319 (E_RNA) where: Base-Base interactions energy: -269.236 where: short stacking energy: -123.026 Base-Backbone interact. energy: -0.006 local terms energy: -130.775030 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -38.872 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: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -390.596237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.596237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.108672 (E_RNA) where: Base-Base interactions energy: -269.499 where: short stacking energy: -120.669 Base-Backbone interact. energy: -0.161 local terms energy: -121.448649 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -398.927381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.927381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.153008 (E_RNA) where: Base-Base interactions energy: -266.460 where: short stacking energy: -121.616 Base-Backbone interact. energy: -0.357 local terms energy: -132.335835 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -376.366223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.366223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.601833 (E_RNA) where: Base-Base interactions energy: -261.520 where: short stacking energy: -110.253 Base-Backbone interact. energy: -0.002 local terms energy: -115.079201 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -35.848 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: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -359.630037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.630037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.809269 (E_RNA) where: Base-Base interactions energy: -248.773 where: short stacking energy: -105.630 Base-Backbone interact. energy: -0.045 local terms energy: -110.990439 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -31.161 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: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -365.954567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.954567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.177932 (E_RNA) where: Base-Base interactions energy: -241.237 where: short stacking energy: -108.666 Base-Backbone interact. energy: -0.026 local terms energy: -124.914682 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -380.525349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.525349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.531587 (E_RNA) where: Base-Base interactions energy: -263.197 where: short stacking energy: -117.003 Base-Backbone interact. energy: -0.041 local terms energy: -117.293187 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -351.293358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.293358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.537134 (E_RNA) where: Base-Base interactions energy: -237.927 where: short stacking energy: -103.819 Base-Backbone interact. energy: -0.399 local terms energy: -113.211692 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -31.629 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: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -334.554550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.554550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.824188 (E_RNA) where: Base-Base interactions energy: -221.498 where: short stacking energy: -94.343 Base-Backbone interact. energy: -0.187 local terms energy: -113.140007 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -325.522846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.522846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.841454 (E_RNA) where: Base-Base interactions energy: -222.738 where: short stacking energy: -97.050 Base-Backbone interact. energy: -0.063 local terms energy: -103.039786 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -31.863 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -393.668330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.668330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.723023 (E_RNA) where: Base-Base interactions energy: -272.132 where: short stacking energy: -121.845 Base-Backbone interact. energy: -0.003 local terms energy: -121.588782 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -33.693 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: 260 Temperature: 0.950000 Total energy: -383.501058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.501058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.550851 (E_RNA) where: Base-Base interactions energy: -254.739 where: short stacking energy: -109.437 Base-Backbone interact. energy: -0.015 local terms energy: -128.796689 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -381.058723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.058723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.094975 (E_RNA) where: Base-Base interactions energy: -258.166 where: short stacking energy: -123.878 Base-Backbone interact. energy: -0.323 local terms energy: -122.605487 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -36.268 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: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -374.253704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.253704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.415297 (E_RNA) where: Base-Base interactions energy: -254.749 where: short stacking energy: -114.423 Base-Backbone interact. energy: -0.152 local terms energy: -119.513928 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -361.438529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.438529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.626626 (E_RNA) where: Base-Base interactions energy: -241.286 where: short stacking energy: -109.052 Base-Backbone interact. energy: -0.407 local terms energy: -119.934078 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -31.667 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -348.305928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.305928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.417766 (E_RNA) where: Base-Base interactions energy: -246.778 where: short stacking energy: -107.096 Base-Backbone interact. energy: -0.541 local terms energy: -101.098345 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -28.542 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: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -349.242770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.242770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.518588 (E_RNA) where: Base-Base interactions energy: -224.528 where: short stacking energy: -96.440 Base-Backbone interact. energy: -1.095 local terms energy: -123.895609 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -358.033603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.033603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.262144 (E_RNA) where: Base-Base interactions energy: -242.850 where: short stacking energy: -101.475 Base-Backbone interact. energy: -0.300 local terms energy: -115.111631 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -32.279 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -343.059298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.059298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.504718 (E_RNA) where: Base-Base interactions energy: -231.918 where: short stacking energy: -109.646 Base-Backbone interact. energy: -0.285 local terms energy: -111.301464 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -33.620 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: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -321.440395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.440395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.759167 (E_RNA) where: Base-Base interactions energy: -226.547 where: short stacking energy: -98.721 Base-Backbone interact. energy: 0.292 local terms energy: -95.503602 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -11.682 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -32.289 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -391.420809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.420809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.490296 (E_RNA) where: Base-Base interactions energy: -265.751 where: short stacking energy: -116.015 Base-Backbone interact. energy: -0.067 local terms energy: -125.672309 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -391.300169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.300169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.429611 (E_RNA) where: Base-Base interactions energy: -266.912 where: short stacking energy: -118.583 Base-Backbone interact. energy: 1.873 local terms energy: -126.389786 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -381.142388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.142388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.393260 (E_RNA) where: Base-Base interactions energy: -263.549 where: short stacking energy: -116.297 Base-Backbone interact. energy: -0.335 local terms energy: -117.509175 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -366.966643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.966643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.015962 (E_RNA) where: Base-Base interactions energy: -251.725 where: short stacking energy: -115.881 Base-Backbone interact. energy: -0.300 local terms energy: -114.990404 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -34.587 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -366.048726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.048726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.307488 (E_RNA) where: Base-Base interactions energy: -247.289 where: short stacking energy: -114.562 Base-Backbone interact. energy: -0.024 local terms energy: -118.993983 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -346.443312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.443312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.713406 (E_RNA) where: Base-Base interactions energy: -231.867 where: short stacking energy: -107.096 Base-Backbone interact. energy: -0.592 local terms energy: -114.253907 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -34.312 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: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -329.337820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.337820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.448194 (E_RNA) where: Base-Base interactions energy: -227.567 where: short stacking energy: -97.940 Base-Backbone interact. energy: -0.001 local terms energy: -101.880278 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -29.056 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -333.866755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.866755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.581356 (E_RNA) where: Base-Base interactions energy: -229.943 where: short stacking energy: -100.539 Base-Backbone interact. energy: -0.391 local terms energy: -104.247395 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -327.161832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.161832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.363889 (E_RNA) where: Base-Base interactions energy: -223.025 where: short stacking energy: -94.007 Base-Backbone interact. energy: -0.033 local terms energy: -104.305802 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -28.890 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: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -330.272368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.272368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.446467 (E_RNA) where: Base-Base interactions energy: -227.621 where: short stacking energy: -91.374 Base-Backbone interact. energy: -0.786 local terms energy: -102.039850 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -390.362740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.362740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.775987 (E_RNA) where: Base-Base interactions energy: -267.586 where: short stacking energy: -115.071 Base-Backbone interact. energy: -0.096 local terms energy: -123.094300 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -382.573362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.573362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.055747 (E_RNA) where: Base-Base interactions energy: -259.347 where: short stacking energy: -110.618 Base-Backbone interact. energy: -0.183 local terms energy: -123.525537 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -31.988 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: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -369.234664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.234664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.564650 (E_RNA) where: Base-Base interactions energy: -248.168 where: short stacking energy: -117.403 Base-Backbone interact. energy: -0.350 local terms energy: -121.046509 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -365.482393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.482393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.652352 (E_RNA) where: Base-Base interactions energy: -245.551 where: short stacking energy: -110.965 Base-Backbone interact. energy: -0.436 local terms energy: -119.665296 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -374.740952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.740952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.341973 (E_RNA) where: Base-Base interactions energy: -255.364 where: short stacking energy: -111.168 Base-Backbone interact. energy: -0.304 local terms energy: -119.674182 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -352.286174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.286174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.355827 (E_RNA) where: Base-Base interactions energy: -232.338 where: short stacking energy: -103.646 Base-Backbone interact. energy: -0.163 local terms energy: -119.855149 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -33.116 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -346.409373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.409373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.615144 (E_RNA) where: Base-Base interactions energy: -227.127 where: short stacking energy: -95.129 Base-Backbone interact. energy: -0.147 local terms energy: -119.341063 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -29.127 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: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -343.086427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.086427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.228517 (E_RNA) where: Base-Base interactions energy: -236.622 where: short stacking energy: -109.265 Base-Backbone interact. energy: -0.067 local terms energy: -106.539867 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -35.553 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: 262 Temperature: 1.300000 Total energy: -319.621933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.621933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.570467 (E_RNA) where: Base-Base interactions energy: -226.473 where: short stacking energy: -102.786 Base-Backbone interact. energy: -0.690 local terms energy: -93.406694 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -31.230 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -340.456795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.456795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.484182 (E_RNA) where: Base-Base interactions energy: -234.394 where: short stacking energy: -99.300 Base-Backbone interact. energy: -0.010 local terms energy: -106.080156 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -28.520 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -402.110838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.110838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.193661 (E_RNA) where: Base-Base interactions energy: -272.396 where: short stacking energy: -125.679 Base-Backbone interact. energy: -0.712 local terms energy: -129.085676 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -38.763 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: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -376.551558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.551558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.713926 (E_RNA) where: Base-Base interactions energy: -254.596 where: short stacking energy: -115.149 Base-Backbone interact. energy: -0.954 local terms energy: -121.164061 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -385.839894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.839894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.020011 (E_RNA) where: Base-Base interactions energy: -263.618 where: short stacking energy: -120.784 Base-Backbone interact. energy: -0.643 local terms energy: -121.758958 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -37.212 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: 263 Temperature: 1.050000 Total energy: -373.040450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.040450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.373570 (E_RNA) where: Base-Base interactions energy: -253.988 where: short stacking energy: -107.097 Base-Backbone interact. energy: -0.047 local terms energy: -119.338571 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -33.312 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: 263 Temperature: 1.100000 Total energy: -360.547565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.547565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.743118 (E_RNA) where: Base-Base interactions energy: -243.741 where: short stacking energy: -111.893 Base-Backbone interact. energy: -0.085 local terms energy: -116.917434 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -31.363 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: 263 Temperature: 1.150000 Total energy: -357.473052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.473052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.537372 (E_RNA) where: Base-Base interactions energy: -247.206 where: short stacking energy: -109.885 Base-Backbone interact. energy: -0.020 local terms energy: -110.311612 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -32.857 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: 263 Temperature: 1.200000 Total energy: -354.121973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.121973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.331181 (E_RNA) where: Base-Base interactions energy: -243.295 where: short stacking energy: -112.791 Base-Backbone interact. energy: -0.246 local terms energy: -110.790810 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -346.276520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.276520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.889958 (E_RNA) where: Base-Base interactions energy: -236.655 where: short stacking energy: -98.395 Base-Backbone interact. energy: -0.035 local terms energy: -110.199698 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -30.314 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: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -327.305184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.305184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.579612 (E_RNA) where: Base-Base interactions energy: -227.414 where: short stacking energy: -98.642 Base-Backbone interact. energy: -0.059 local terms energy: -100.106875 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -26.983 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -308.074460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.074460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.423612 (E_RNA) where: Base-Base interactions energy: -214.591 where: short stacking energy: -89.834 Base-Backbone interact. energy: -0.642 local terms energy: -93.190067 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -28.467 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -398.510341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.510341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.546184 (E_RNA) where: Base-Base interactions energy: -267.749 where: short stacking energy: -112.610 Base-Backbone interact. energy: -0.014 local terms energy: -130.783286 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -33.731 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: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -392.677449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.677449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.177973 (E_RNA) where: Base-Base interactions energy: -259.173 where: short stacking energy: -119.650 Base-Backbone interact. energy: -0.007 local terms energy: -133.997300 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -39.323 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: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -383.291458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.291458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.443293 (E_RNA) where: Base-Base interactions energy: -261.047 where: short stacking energy: -114.829 Base-Backbone interact. energy: -0.046 local terms energy: -122.350228 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -376.719494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.719494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.826333 (E_RNA) where: Base-Base interactions energy: -256.858 where: short stacking energy: -107.708 Base-Backbone interact. energy: -1.344 local terms energy: -118.624291 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -39.034 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: 264 Temperature: 1.100000 Total energy: -369.171845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.171845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.441222 (E_RNA) where: Base-Base interactions energy: -250.233 where: short stacking energy: -108.588 Base-Backbone interact. energy: -0.001 local terms energy: -119.207438 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -33.255 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -351.550734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.550734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.435184 (E_RNA) where: Base-Base interactions energy: -234.072 where: short stacking energy: -104.524 Base-Backbone interact. energy: -0.796 local terms energy: -117.566427 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -350.700786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.700786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.914872 (E_RNA) where: Base-Base interactions energy: -246.045 where: short stacking energy: -110.630 Base-Backbone interact. energy: 0.764 local terms energy: -105.634585 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -36.398 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: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -328.205251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.205251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.468776 (E_RNA) where: Base-Base interactions energy: -231.701 where: short stacking energy: -99.228 Base-Backbone interact. energy: -0.005 local terms energy: -96.763366 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -11.469 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -29.600 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -334.932930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.932930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.261450 (E_RNA) where: Base-Base interactions energy: -236.361 where: short stacking energy: -104.038 Base-Backbone interact. energy: -0.064 local terms energy: -98.836647 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -32.221 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: 264 Temperature: 1.350000 Total energy: -317.476492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.476492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.782639 (E_RNA) where: Base-Base interactions energy: -227.724 where: short stacking energy: -103.709 Base-Backbone interact. energy: -0.951 local terms energy: -89.107734 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -29.933 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: 265 Temperature: 0.900000 Total energy: -398.820770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.820770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.000047 (E_RNA) where: Base-Base interactions energy: -268.232 where: short stacking energy: -121.968 Base-Backbone interact. energy: -0.002 local terms energy: -130.766575 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -388.139688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.139688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.163955 (E_RNA) where: Base-Base interactions energy: -266.984 where: short stacking energy: -120.742 Base-Backbone interact. energy: -0.139 local terms energy: -121.040971 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -37.013 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: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -386.831967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.831967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.945665 (E_RNA) where: Base-Base interactions energy: -263.831 where: short stacking energy: -114.156 Base-Backbone interact. energy: 0.714 local terms energy: -123.828567 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -36.037 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: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -366.414264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.414264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.665411 (E_RNA) where: Base-Base interactions energy: -246.966 where: short stacking energy: -103.385 Base-Backbone interact. energy: -0.047 local terms energy: -119.652359 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -365.574780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.574780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.640098 (E_RNA) where: Base-Base interactions energy: -251.167 where: short stacking energy: -101.931 Base-Backbone interact. energy: -0.088 local terms energy: -114.385379 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -36.289 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: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -354.777775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.777775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.025004 (E_RNA) where: Base-Base interactions energy: -241.966 where: short stacking energy: -100.050 Base-Backbone interact. energy: -0.268 local terms energy: -112.790581 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -34.016 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: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -344.308578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.308578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.609357 (E_RNA) where: Base-Base interactions energy: -237.124 where: short stacking energy: -100.839 Base-Backbone interact. energy: -0.101 local terms energy: -107.384415 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -30.923 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -339.642643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.642643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.751956 (E_RNA) where: Base-Base interactions energy: -241.143 where: short stacking energy: -98.898 Base-Backbone interact. energy: -1.465 local terms energy: -97.143171 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -5.984 tors. eta vs tors. theta energy: -34.123 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: 265 Temperature: 1.300000 Total energy: -316.371899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.371899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.717925 (E_RNA) where: Base-Base interactions energy: -216.976 where: short stacking energy: -90.640 Base-Backbone interact. energy: -0.013 local terms energy: -99.728468 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -27.226 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -322.040470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.040470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.254170 (E_RNA) where: Base-Base interactions energy: -226.071 where: short stacking energy: -98.221 Base-Backbone interact. energy: -0.037 local terms energy: -96.146664 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -25.000 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -392.774158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.774158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.009835 (E_RNA) where: Base-Base interactions energy: -265.763 where: short stacking energy: -123.931 Base-Backbone interact. energy: 0.153 local terms energy: -127.399794 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -36.542 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: 266 Temperature: 0.950000 Total energy: -389.254460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.254460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.300163 (E_RNA) where: Base-Base interactions energy: -260.569 where: short stacking energy: -122.466 Base-Backbone interact. energy: -0.451 local terms energy: -128.280268 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -36.658 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: 266 Temperature: 1.000000 Total energy: -378.765093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.765093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.166162 (E_RNA) where: Base-Base interactions energy: -254.480 where: short stacking energy: -108.310 Base-Backbone interact. energy: -0.655 local terms energy: -124.031849 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -360.573780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.573780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.959171 (E_RNA) where: Base-Base interactions energy: -253.862 where: short stacking energy: -110.838 Base-Backbone interact. energy: 1.368 local terms energy: -108.465093 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -27.604 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -357.960805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.960805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.453026 (E_RNA) where: Base-Base interactions energy: -240.757 where: short stacking energy: -98.308 Base-Backbone interact. energy: -0.019 local terms energy: -117.676491 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -356.104892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.104892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.347978 (E_RNA) where: Base-Base interactions energy: -241.314 where: short stacking energy: -109.143 Base-Backbone interact. energy: -0.158 local terms energy: -114.876450 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -33.493 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: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -352.228736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.228736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.448767 (E_RNA) where: Base-Base interactions energy: -246.154 where: short stacking energy: -106.838 Base-Backbone interact. energy: -0.002 local terms energy: -106.292745 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -328.055382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.055382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.617598 (E_RNA) where: Base-Base interactions energy: -222.305 where: short stacking energy: -99.400 Base-Backbone interact. energy: -0.562 local terms energy: -105.749948 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -28.676 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -310.612006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.612006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.043596 (E_RNA) where: Base-Base interactions energy: -211.629 where: short stacking energy: -92.403 Base-Backbone interact. energy: -0.002 local terms energy: -100.412794 where: bonds (distance) C4'-P energy: -11.264 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -29.647 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -321.943305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.943305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.357879 (E_RNA) where: Base-Base interactions energy: -221.316 where: short stacking energy: -97.029 Base-Backbone interact. energy: -0.061 local terms energy: -100.980944 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -31.726 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: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -391.929738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.929738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.322906 (E_RNA) where: Base-Base interactions energy: -260.934 where: short stacking energy: -119.736 Base-Backbone interact. energy: -0.023 local terms energy: -131.366204 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -384.464451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.464451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.818329 (E_RNA) where: Base-Base interactions energy: -263.227 where: short stacking energy: -114.503 Base-Backbone interact. energy: -0.023 local terms energy: -121.568386 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -379.025757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.025757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.108101 (E_RNA) where: Base-Base interactions energy: -262.127 where: short stacking energy: -116.454 Base-Backbone interact. energy: -0.762 local terms energy: -116.219483 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -32.703 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -382.743843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.743843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.870256 (E_RNA) where: Base-Base interactions energy: -263.760 where: short stacking energy: -122.241 Base-Backbone interact. energy: -0.277 local terms energy: -118.832442 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -37.121 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: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -366.078917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.078917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.618280 (E_RNA) where: Base-Base interactions energy: -247.326 where: short stacking energy: -112.759 Base-Backbone interact. energy: -0.001 local terms energy: -119.291155 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -358.957511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.957511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.220237 (E_RNA) where: Base-Base interactions energy: -235.604 where: short stacking energy: -103.730 Base-Backbone interact. energy: -0.011 local terms energy: -123.605321 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -35.494 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: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -352.159316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.159316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.902608 (E_RNA) where: Base-Base interactions energy: -241.894 where: short stacking energy: -105.366 Base-Backbone interact. energy: -0.113 local terms energy: -110.895046 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -31.693 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: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -340.093921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.093921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.515511 (E_RNA) where: Base-Base interactions energy: -239.724 where: short stacking energy: -109.307 Base-Backbone interact. energy: -0.101 local terms energy: -100.690849 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -333.566325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.566325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.418764 (E_RNA) where: Base-Base interactions energy: -224.317 where: short stacking energy: -94.423 Base-Backbone interact. energy: -0.052 local terms energy: -110.050226 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -319.730401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.730401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.826501 (E_RNA) where: Base-Base interactions energy: -220.462 where: short stacking energy: -95.723 Base-Backbone interact. energy: -0.061 local terms energy: -99.303413 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -31.097 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: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -387.805271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.805271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.126627 (E_RNA) where: Base-Base interactions energy: -260.298 where: short stacking energy: -113.851 Base-Backbone interact. energy: -0.284 local terms energy: -127.544934 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -35.798 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: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -383.193045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.193045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.336149 (E_RNA) where: Base-Base interactions energy: -260.941 where: short stacking energy: -116.508 Base-Backbone interact. energy: -0.013 local terms energy: -122.381679 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -35.135 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: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -383.074845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.074845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.110980 (E_RNA) where: Base-Base interactions energy: -265.663 where: short stacking energy: -119.854 Base-Backbone interact. energy: -0.386 local terms energy: -117.062149 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -32.876 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: 268 Temperature: 1.050000 Total energy: -362.968978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.968978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.229466 (E_RNA) where: Base-Base interactions energy: -252.702 where: short stacking energy: -106.698 Base-Backbone interact. energy: -0.104 local terms energy: -110.422753 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -361.380980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.380980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.460913 (E_RNA) where: Base-Base interactions energy: -246.987 where: short stacking energy: -109.414 Base-Backbone interact. energy: -0.001 local terms energy: -114.473169 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -34.312 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: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -357.923525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.923525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.107885 (E_RNA) where: Base-Base interactions energy: -245.496 where: short stacking energy: -108.569 Base-Backbone interact. energy: -0.621 local terms energy: -111.990566 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -31.422 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: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -343.636629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.636629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.824446 (E_RNA) where: Base-Base interactions energy: -233.525 where: short stacking energy: -101.204 Base-Backbone interact. energy: -0.042 local terms energy: -110.257442 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -31.523 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: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -350.067277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.067277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.229522 (E_RNA) where: Base-Base interactions energy: -232.329 where: short stacking energy: -101.701 Base-Backbone interact. energy: -0.434 local terms energy: -117.467116 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -31.998 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: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -329.908407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.908407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.075960 (E_RNA) where: Base-Base interactions energy: -227.001 where: short stacking energy: -99.487 Base-Backbone interact. energy: -0.936 local terms energy: -102.138980 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -27.759 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: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -329.614485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.614485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.925746 (E_RNA) where: Base-Base interactions energy: -216.110 where: short stacking energy: -94.126 Base-Backbone interact. energy: -0.149 local terms energy: -113.665880 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -27.969 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -389.724881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.724881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.221653 (E_RNA) where: Base-Base interactions energy: -262.827 where: short stacking energy: -120.240 Base-Backbone interact. energy: -1.200 local terms energy: -126.194634 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -390.608694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.608694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.046084 (E_RNA) where: Base-Base interactions energy: -262.884 where: short stacking energy: -117.792 Base-Backbone interact. energy: -0.294 local terms energy: -127.867851 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -33.667 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: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -376.861214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.861214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.129796 (E_RNA) where: Base-Base interactions energy: -253.841 where: short stacking energy: -115.159 Base-Backbone interact. energy: -0.619 local terms energy: -122.669581 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -373.672774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.672774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.993572 (E_RNA) where: Base-Base interactions energy: -248.921 where: short stacking energy: -120.004 Base-Backbone interact. energy: -0.006 local terms energy: -125.066175 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -361.167596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.167596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.398791 (E_RNA) where: Base-Base interactions energy: -236.304 where: short stacking energy: -103.358 Base-Backbone interact. energy: -0.116 local terms energy: -124.979342 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -33.747 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -349.332062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.332062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.797193 (E_RNA) where: Base-Base interactions energy: -240.239 where: short stacking energy: -104.968 Base-Backbone interact. energy: 0.090 local terms energy: -109.648503 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -32.202 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: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -343.010339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.010339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.511960 (E_RNA) where: Base-Base interactions energy: -231.598 where: short stacking energy: -99.672 Base-Backbone interact. energy: -0.142 local terms energy: -111.771613 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -31.346 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: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -359.399036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.399036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.975786 (E_RNA) where: Base-Base interactions energy: -246.972 where: short stacking energy: -115.230 Base-Backbone interact. energy: -0.003 local terms energy: -113.000858 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -33.116 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -326.068805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.068805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.735996 (E_RNA) where: Base-Base interactions energy: -216.785 where: short stacking energy: -92.800 Base-Backbone interact. energy: -0.256 local terms energy: -109.695434 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -28.352 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: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -319.227857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.227857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.690656 (E_RNA) where: Base-Base interactions energy: -217.382 where: short stacking energy: -89.974 Base-Backbone interact. energy: -0.943 local terms energy: -101.365006 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -30.236 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -388.561912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.561912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.862160 (E_RNA) where: Base-Base interactions energy: -272.693 where: short stacking energy: -116.852 Base-Backbone interact. energy: -0.095 local terms energy: -116.074102 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -379.054101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.054101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.077739 (E_RNA) where: Base-Base interactions energy: -249.034 where: short stacking energy: -111.347 Base-Backbone interact. energy: -0.109 local terms energy: -129.934939 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -34.369 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: 270 Temperature: 1.000000 Total energy: -380.290092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.290092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.804044 (E_RNA) where: Base-Base interactions energy: -258.191 where: short stacking energy: -120.259 Base-Backbone interact. energy: -0.168 local terms energy: -122.445899 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -375.252393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.252393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.364023 (E_RNA) where: Base-Base interactions energy: -255.082 where: short stacking energy: -117.687 Base-Backbone interact. energy: -0.158 local terms energy: -120.124267 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -35.741 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: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -362.290720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.290720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.693950 (E_RNA) where: Base-Base interactions energy: -244.492 where: short stacking energy: -115.637 Base-Backbone interact. energy: -0.106 local terms energy: -118.096433 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -31.941 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -349.204494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.204494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.428762 (E_RNA) where: Base-Base interactions energy: -245.498 where: short stacking energy: -113.418 Base-Backbone interact. energy: -0.075 local terms energy: -103.856085 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -32.985 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -352.482650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.482650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.590170 (E_RNA) where: Base-Base interactions energy: -238.091 where: short stacking energy: -109.096 Base-Backbone interact. energy: 0.511 local terms energy: -115.010137 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -36.063 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: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -334.510678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.510678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.086823 (E_RNA) where: Base-Base interactions energy: -227.685 where: short stacking energy: -96.591 Base-Backbone interact. energy: -0.263 local terms energy: -107.138711 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -31.684 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: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -335.031546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.031546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.695385 (E_RNA) where: Base-Base interactions energy: -227.313 where: short stacking energy: -94.261 Base-Backbone interact. energy: -0.270 local terms energy: -108.112173 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -29.723 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -326.585250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.585250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.233160 (E_RNA) where: Base-Base interactions energy: -222.513 where: short stacking energy: -92.962 Base-Backbone interact. energy: -0.243 local terms energy: -104.476834 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -27.871 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -391.557310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.557310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.674526 (E_RNA) where: Base-Base interactions energy: -263.649 where: short stacking energy: -121.201 Base-Backbone interact. energy: -0.548 local terms energy: -127.478196 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -36.627 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: 271 Temperature: 0.950000 Total energy: -388.550121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.550121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.838074 (E_RNA) where: Base-Base interactions energy: -265.493 where: short stacking energy: -117.482 Base-Backbone interact. energy: -0.374 local terms energy: -122.970954 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -374.631700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.631700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.834915 (E_RNA) where: Base-Base interactions energy: -253.514 where: short stacking energy: -111.720 Base-Backbone interact. energy: -0.418 local terms energy: -120.902506 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -389.218740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.218740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.512805 (E_RNA) where: Base-Base interactions energy: -258.255 where: short stacking energy: -116.901 Base-Backbone interact. energy: -0.025 local terms energy: -131.232363 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -39.362 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: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -354.984810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.984810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.301082 (E_RNA) where: Base-Base interactions energy: -243.337 where: short stacking energy: -104.975 Base-Backbone interact. energy: -0.123 local terms energy: -111.840488 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -29.379 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: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -352.927901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.927901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.251761 (E_RNA) where: Base-Base interactions energy: -245.006 where: short stacking energy: -108.311 Base-Backbone interact. energy: -0.190 local terms energy: -108.056569 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -31.916 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -348.309034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.309034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.441041 (E_RNA) where: Base-Base interactions energy: -227.643 where: short stacking energy: -111.108 Base-Backbone interact. energy: -0.725 local terms energy: -120.073540 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -36.411 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: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -339.431620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.431620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.548195 (E_RNA) where: Base-Base interactions energy: -230.998 where: short stacking energy: -96.953 Base-Backbone interact. energy: -0.140 local terms energy: -108.410974 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -325.790680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.790680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.289364 (E_RNA) where: Base-Base interactions energy: -229.776 where: short stacking energy: -104.336 Base-Backbone interact. energy: -0.744 local terms energy: -95.768969 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -30.376 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -281.787886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.787886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.126605 (E_RNA) where: Base-Base interactions energy: -192.132 where: short stacking energy: -79.102 Base-Backbone interact. energy: -0.928 local terms energy: -89.066293 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -13.057 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -22.257 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: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -388.407413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.407413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.565595 (E_RNA) where: Base-Base interactions energy: -260.859 where: short stacking energy: -116.286 Base-Backbone interact. energy: -0.032 local terms energy: -127.674595 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -36.882 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: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -380.826723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.826723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.855675 (E_RNA) where: Base-Base interactions energy: -262.125 where: short stacking energy: -115.485 Base-Backbone interact. energy: -0.325 local terms energy: -118.405293 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -35.447 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: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -384.700793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.700793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.925855 (E_RNA) where: Base-Base interactions energy: -261.584 where: short stacking energy: -121.814 Base-Backbone interact. energy: -0.004 local terms energy: -123.338336 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -35.688 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: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -377.867560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.867560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.867710 (E_RNA) where: Base-Base interactions energy: -253.535 where: short stacking energy: -114.792 Base-Backbone interact. energy: -0.014 local terms energy: -124.318677 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -370.431509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.431509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.698039 (E_RNA) where: Base-Base interactions energy: -245.603 where: short stacking energy: -112.990 Base-Backbone interact. energy: -0.002 local terms energy: -125.092547 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -36.325 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: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -367.209064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.209064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.394899 (E_RNA) where: Base-Base interactions energy: -249.815 where: short stacking energy: -106.054 Base-Backbone interact. energy: -0.027 local terms energy: -117.552684 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -348.538772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.538772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.760406 (E_RNA) where: Base-Base interactions energy: -237.880 where: short stacking energy: -110.084 Base-Backbone interact. energy: -0.028 local terms energy: -110.852565 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -33.060 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -345.511657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.511657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.661486 (E_RNA) where: Base-Base interactions energy: -231.214 where: short stacking energy: -94.094 Base-Backbone interact. energy: -0.021 local terms energy: -114.426120 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -30.866 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: 272 Temperature: 1.300000 Total energy: -308.444880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.444880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.532801 (E_RNA) where: Base-Base interactions energy: -218.514 where: short stacking energy: -94.780 Base-Backbone interact. energy: 0.224 local terms energy: -90.243361 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -26.926 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -316.448168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.448168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.611102 (E_RNA) where: Base-Base interactions energy: -217.611 where: short stacking energy: -93.574 Base-Backbone interact. energy: -0.100 local terms energy: -98.900509 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -395.474649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.474649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.730647 (E_RNA) where: Base-Base interactions energy: -269.946 where: short stacking energy: -121.767 Base-Backbone interact. energy: -0.101 local terms energy: -125.683648 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -384.215042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.215042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.401470 (E_RNA) where: Base-Base interactions energy: -261.341 where: short stacking energy: -114.405 Base-Backbone interact. energy: -0.122 local terms energy: -122.938348 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -32.592 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -383.997590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.997590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.048974 (E_RNA) where: Base-Base interactions energy: -267.715 where: short stacking energy: -117.915 Base-Backbone interact. energy: -1.025 local terms energy: -115.308925 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -34.104 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: 273 Temperature: 1.050000 Total energy: -383.931701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.931701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.181800 (E_RNA) where: Base-Base interactions energy: -258.690 where: short stacking energy: -116.530 Base-Backbone interact. energy: -0.641 local terms energy: -124.850624 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -361.287467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.287467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.562130 (E_RNA) where: Base-Base interactions energy: -243.928 where: short stacking energy: -110.185 Base-Backbone interact. energy: -0.497 local terms energy: -117.136503 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -34.545 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: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -347.991576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.991576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.373873 (E_RNA) where: Base-Base interactions energy: -238.644 where: short stacking energy: -106.099 Base-Backbone interact. energy: -0.052 local terms energy: -109.678379 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -30.560 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -349.748770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.748770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.965399 (E_RNA) where: Base-Base interactions energy: -236.423 where: short stacking energy: -106.217 Base-Backbone interact. energy: -0.108 local terms energy: -113.434268 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -30.348 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -341.620271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.620271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.370758 (E_RNA) where: Base-Base interactions energy: -235.561 where: short stacking energy: -105.160 Base-Backbone interact. energy: -0.360 local terms energy: -106.450354 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -27.253 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -332.600164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.600164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.988615 (E_RNA) where: Base-Base interactions energy: -228.755 where: short stacking energy: -108.684 Base-Backbone interact. energy: -0.518 local terms energy: -103.715827 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -33.815 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: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -326.409963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.409963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.913525 (E_RNA) where: Base-Base interactions energy: -224.221 where: short stacking energy: -98.504 Base-Backbone interact. energy: -0.119 local terms energy: -102.573045 where: bonds (distance) C4'-P energy: -9.864 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -31.878 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: 274 Temperature: 0.900000 Total energy: -394.278557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.278557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.309481 (E_RNA) where: Base-Base interactions energy: -267.080 where: short stacking energy: -120.920 Base-Backbone interact. energy: -0.490 local terms energy: -126.739576 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -38.287 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: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -388.298443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.298443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.673415 (E_RNA) where: Base-Base interactions energy: -272.172 where: short stacking energy: -111.608 Base-Backbone interact. energy: -1.856 local terms energy: -114.645316 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -33.100 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: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -385.578995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.578995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.689635 (E_RNA) where: Base-Base interactions energy: -267.444 where: short stacking energy: -123.004 Base-Backbone interact. energy: -0.073 local terms energy: -118.173324 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -37.847 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: 274 Temperature: 1.050000 Total energy: -357.325756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.325756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.533384 (E_RNA) where: Base-Base interactions energy: -238.462 where: short stacking energy: -104.242 Base-Backbone interact. energy: -0.016 local terms energy: -119.055073 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -32.635 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: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -365.950678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.950678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.081280 (E_RNA) where: Base-Base interactions energy: -242.104 where: short stacking energy: -110.862 Base-Backbone interact. energy: -0.409 local terms energy: -123.568476 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -31.149 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -357.570259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.570259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.812463 (E_RNA) where: Base-Base interactions energy: -241.837 where: short stacking energy: -113.964 Base-Backbone interact. energy: -0.035 local terms energy: -115.940467 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -30.620 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -338.301955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.301955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.461503 (E_RNA) where: Base-Base interactions energy: -225.692 where: short stacking energy: -104.225 Base-Backbone interact. energy: -0.660 local terms energy: -112.109825 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -31.279 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: 274 Temperature: 1.250000 Total energy: -335.362816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.362816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.841926 (E_RNA) where: Base-Base interactions energy: -228.929 where: short stacking energy: -96.691 Base-Backbone interact. energy: -0.216 local terms energy: -106.696918 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -31.838 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -332.227981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.227981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.660657 (E_RNA) where: Base-Base interactions energy: -223.184 where: short stacking energy: -96.628 Base-Backbone interact. energy: -0.385 local terms energy: -109.091982 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -30.762 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -328.294133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.294133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.984682 (E_RNA) where: Base-Base interactions energy: -224.911 where: short stacking energy: -105.588 Base-Backbone interact. energy: -1.393 local terms energy: -102.680366 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -33.712 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: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -389.328731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.328731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.497934 (E_RNA) where: Base-Base interactions energy: -266.548 where: short stacking energy: -119.788 Base-Backbone interact. energy: -0.780 local terms energy: -122.169395 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -36.453 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -394.622350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.622350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.745040 (E_RNA) where: Base-Base interactions energy: -264.527 where: short stacking energy: -119.742 Base-Backbone interact. energy: -0.708 local terms energy: -129.510222 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -39.039 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: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -385.964509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.964509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.182808 (E_RNA) where: Base-Base interactions energy: -267.223 where: short stacking energy: -121.153 Base-Backbone interact. energy: -0.027 local terms energy: -118.932726 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -379.444594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.444594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.550905 (E_RNA) where: Base-Base interactions energy: -260.135 where: short stacking energy: -115.811 Base-Backbone interact. energy: -0.177 local terms energy: -119.238531 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -358.077470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.077470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.564861 (E_RNA) where: Base-Base interactions energy: -240.596 where: short stacking energy: -105.302 Base-Backbone interact. energy: -0.214 local terms energy: -117.754937 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -376.026644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.026644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.134126 (E_RNA) where: Base-Base interactions energy: -248.881 where: short stacking energy: -120.765 Base-Backbone interact. energy: -0.050 local terms energy: -127.203541 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -36.365 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: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -350.550652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.550652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.865341 (E_RNA) where: Base-Base interactions energy: -243.401 where: short stacking energy: -111.859 Base-Backbone interact. energy: -0.276 local terms energy: -107.188960 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -13.010 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -346.618380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.618380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.731730 (E_RNA) where: Base-Base interactions energy: -243.068 where: short stacking energy: -113.111 Base-Backbone interact. energy: -0.001 local terms energy: -103.662985 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -37.291 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: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -326.572141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.572141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.866785 (E_RNA) where: Base-Base interactions energy: -232.614 where: short stacking energy: -92.927 Base-Backbone interact. energy: -0.461 local terms energy: -93.791840 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -318.606260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.606260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.853840 (E_RNA) where: Base-Base interactions energy: -223.875 where: short stacking energy: -95.693 Base-Backbone interact. energy: -0.252 local terms energy: -94.726813 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -29.750 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: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -388.480604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.480604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.600320 (E_RNA) where: Base-Base interactions energy: -268.616 where: short stacking energy: -119.137 Base-Backbone interact. energy: -0.151 local terms energy: -119.833588 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -33.035 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: 276 Temperature: 0.950000 Total energy: -395.169027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.169027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.265528 (E_RNA) where: Base-Base interactions energy: -267.682 where: short stacking energy: -124.034 Base-Backbone interact. energy: -0.706 local terms energy: -126.877023 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -385.892798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.892798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.031045 (E_RNA) where: Base-Base interactions energy: -259.297 where: short stacking energy: -119.978 Base-Backbone interact. energy: -0.042 local terms energy: -126.692427 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -374.081788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.081788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.192301 (E_RNA) where: Base-Base interactions energy: -253.507 where: short stacking energy: -109.139 Base-Backbone interact. energy: -1.336 local terms energy: -119.349293 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -37.078 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: 276 Temperature: 1.100000 Total energy: -357.258485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.258485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.411840 (E_RNA) where: Base-Base interactions energy: -240.480 where: short stacking energy: -104.499 Base-Backbone interact. energy: -0.004 local terms energy: -116.927796 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -361.159819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.159819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.324963 (E_RNA) where: Base-Base interactions energy: -246.383 where: short stacking energy: -107.557 Base-Backbone interact. energy: -1.135 local terms energy: -113.806839 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -36.141 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: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -339.154263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.154263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.516911 (E_RNA) where: Base-Base interactions energy: -229.876 where: short stacking energy: -101.414 Base-Backbone interact. energy: -0.414 local terms energy: -109.227202 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -345.639006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.639006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.726286 (E_RNA) where: Base-Base interactions energy: -240.618 where: short stacking energy: -101.335 Base-Backbone interact. energy: 0.024 local terms energy: -105.132419 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -26.290 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: 276 Temperature: 1.300000 Total energy: -330.147785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.147785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.295046 (E_RNA) where: Base-Base interactions energy: -228.010 where: short stacking energy: -100.047 Base-Backbone interact. energy: -0.029 local terms energy: -103.255914 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -31.093 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -311.843956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.843956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.407962 (E_RNA) where: Base-Base interactions energy: -214.427 where: short stacking energy: -92.327 Base-Backbone interact. energy: -0.691 local terms energy: -97.289389 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -391.986943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.986943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.249819 (E_RNA) where: Base-Base interactions energy: -270.196 where: short stacking energy: -116.749 Base-Backbone interact. energy: -0.280 local terms energy: -121.774131 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -37.053 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: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -392.604148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.604148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.904253 (E_RNA) where: Base-Base interactions energy: -259.377 where: short stacking energy: -120.490 Base-Backbone interact. energy: -0.472 local terms energy: -133.054892 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -372.857607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.857607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.201242 (E_RNA) where: Base-Base interactions energy: -256.836 where: short stacking energy: -118.975 Base-Backbone interact. energy: -0.039 local terms energy: -116.326849 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -368.163489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.163489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.321574 (E_RNA) where: Base-Base interactions energy: -257.731 where: short stacking energy: -116.119 Base-Backbone interact. energy: -0.294 local terms energy: -110.296548 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -354.816928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.816928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.944319 (E_RNA) where: Base-Base interactions energy: -234.868 where: short stacking energy: -101.533 Base-Backbone interact. energy: 0.229 local terms energy: -120.305502 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -30.919 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -350.986529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.986529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.249621 (E_RNA) where: Base-Base interactions energy: -239.883 where: short stacking energy: -107.436 Base-Backbone interact. energy: -0.248 local terms energy: -111.118926 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -31.863 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: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -349.856063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.856063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.248422 (E_RNA) where: Base-Base interactions energy: -229.793 where: short stacking energy: -94.368 Base-Backbone interact. energy: -0.406 local terms energy: -120.049393 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -333.844693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.844693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.893274 (E_RNA) where: Base-Base interactions energy: -224.905 where: short stacking energy: -96.884 Base-Backbone interact. energy: -0.009 local terms energy: -108.979703 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -28.367 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: 277 Temperature: 1.300000 Total energy: -336.453650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.453650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.953709 (E_RNA) where: Base-Base interactions energy: -230.414 where: short stacking energy: -108.669 Base-Backbone interact. energy: -0.365 local terms energy: -106.174528 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -11.810 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -317.619447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.619447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.120329 (E_RNA) where: Base-Base interactions energy: -210.808 where: short stacking energy: -89.720 Base-Backbone interact. energy: -0.710 local terms energy: -106.602065 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -26.233 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -388.154186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.154186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.447647 (E_RNA) where: Base-Base interactions energy: -264.825 where: short stacking energy: -113.100 Base-Backbone interact. energy: -0.007 local terms energy: -123.616160 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -35.871 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: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -396.266748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.266748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.504073 (E_RNA) where: Base-Base interactions energy: -264.770 where: short stacking energy: -118.819 Base-Backbone interact. energy: -0.223 local terms energy: -131.510981 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -376.701817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.701817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.879883 (E_RNA) where: Base-Base interactions energy: -252.641 where: short stacking energy: -118.786 Base-Backbone interact. energy: -0.600 local terms energy: -123.638560 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -378.014553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.014553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.290512 (E_RNA) where: Base-Base interactions energy: -256.444 where: short stacking energy: -121.121 Base-Backbone interact. energy: -0.002 local terms energy: -121.844499 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -364.864210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.864210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.162824 (E_RNA) where: Base-Base interactions energy: -249.322 where: short stacking energy: -111.385 Base-Backbone interact. energy: -0.079 local terms energy: -115.761574 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -33.552 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: 278 Temperature: 1.150000 Total energy: -360.302256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.302256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.427080 (E_RNA) where: Base-Base interactions energy: -246.545 where: short stacking energy: -108.634 Base-Backbone interact. energy: -0.243 local terms energy: -113.639173 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -29.976 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: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -350.012636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.012636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.223992 (E_RNA) where: Base-Base interactions energy: -238.504 where: short stacking energy: -107.048 Base-Backbone interact. energy: -0.797 local terms energy: -110.923563 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -32.231 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: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -334.413719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.413719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.800598 (E_RNA) where: Base-Base interactions energy: -234.261 where: short stacking energy: -105.365 Base-Backbone interact. energy: 0.166 local terms energy: -100.705800 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -338.314326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.314326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.378662 (E_RNA) where: Base-Base interactions energy: -237.205 where: short stacking energy: -101.326 Base-Backbone interact. energy: -0.113 local terms energy: -101.060894 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -29.004 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: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -318.328903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.328903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.621052 (E_RNA) where: Base-Base interactions energy: -213.430 where: short stacking energy: -94.988 Base-Backbone interact. energy: -0.202 local terms energy: -104.988911 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -30.671 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -389.976516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.976516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.987798 (E_RNA) where: Base-Base interactions energy: -271.280 where: short stacking energy: -123.145 Base-Backbone interact. energy: -1.042 local terms energy: -117.666009 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -388.094755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.094755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.143179 (E_RNA) where: Base-Base interactions energy: -261.827 where: short stacking energy: -116.225 Base-Backbone interact. energy: -0.099 local terms energy: -126.217029 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -35.689 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: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -390.877071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.877071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.917637 (E_RNA) where: Base-Base interactions energy: -262.167 where: short stacking energy: -119.629 Base-Backbone interact. energy: -0.002 local terms energy: -128.748746 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -368.978238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.978238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.160206 (E_RNA) where: Base-Base interactions energy: -252.730 where: short stacking energy: -114.367 Base-Backbone interact. energy: -0.048 local terms energy: -116.382844 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -355.392329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.392329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.521515 (E_RNA) where: Base-Base interactions energy: -246.483 where: short stacking energy: -107.518 Base-Backbone interact. energy: -0.063 local terms energy: -108.975863 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -31.560 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: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -346.915533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.915533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.149252 (E_RNA) where: Base-Base interactions energy: -237.787 where: short stacking energy: -101.499 Base-Backbone interact. energy: -0.238 local terms energy: -109.124295 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -31.193 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: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -353.306627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.306627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.505486 (E_RNA) where: Base-Base interactions energy: -240.305 where: short stacking energy: -102.334 Base-Backbone interact. energy: -0.100 local terms energy: -113.100863 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -28.851 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -332.509533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.509533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.730374 (E_RNA) where: Base-Base interactions energy: -236.082 where: short stacking energy: -101.755 Base-Backbone interact. energy: -0.003 local terms energy: -96.645807 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -31.617 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: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -335.424854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.424854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.638129 (E_RNA) where: Base-Base interactions energy: -237.531 where: short stacking energy: -100.334 Base-Backbone interact. energy: -0.146 local terms energy: -97.961451 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -27.482 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: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -309.796672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.796672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.017340 (E_RNA) where: Base-Base interactions energy: -208.866 where: short stacking energy: -86.767 Base-Backbone interact. energy: -0.353 local terms energy: -100.797503 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -25.408 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: 280 Temperature: 0.900000 Total energy: -400.838968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.838968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.852932 (E_RNA) where: Base-Base interactions energy: -274.247 where: short stacking energy: -118.116 Base-Backbone interact. energy: -0.001 local terms energy: -126.604404 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -385.455253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.455253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.511697 (E_RNA) where: Base-Base interactions energy: -260.753 where: short stacking energy: -119.339 Base-Backbone interact. energy: -0.031 local terms energy: -124.727477 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -36.721 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: 280 Temperature: 1.000000 Total energy: -378.886463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.886463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.210110 (E_RNA) where: Base-Base interactions energy: -260.117 where: short stacking energy: -119.080 Base-Backbone interact. energy: 1.246 local terms energy: -120.339092 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -33.254 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: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -361.721310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.721310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.960045 (E_RNA) where: Base-Base interactions energy: -250.571 where: short stacking energy: -101.280 Base-Backbone interact. energy: -0.247 local terms energy: -111.142196 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -27.997 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: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -363.244711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.244711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.459284 (E_RNA) where: Base-Base interactions energy: -250.569 where: short stacking energy: -112.956 Base-Backbone interact. energy: -0.092 local terms energy: -112.797310 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -32.198 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -357.760726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.760726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.862870 (E_RNA) where: Base-Base interactions energy: -244.485 where: short stacking energy: -111.391 Base-Backbone interact. energy: -0.043 local terms energy: -113.335029 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -32.095 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: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -347.953544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.953544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.519926 (E_RNA) where: Base-Base interactions energy: -234.949 where: short stacking energy: -102.556 Base-Backbone interact. energy: -0.106 local terms energy: -113.464869 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -30.369 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: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -331.065279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.065279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.484326 (E_RNA) where: Base-Base interactions energy: -228.049 where: short stacking energy: -90.541 Base-Backbone interact. energy: -0.083 local terms energy: -103.351793 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -25.466 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: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -333.045497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.045497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.180422 (E_RNA) where: Base-Base interactions energy: -227.413 where: short stacking energy: -89.884 Base-Backbone interact. energy: 1.765 local terms energy: -107.532342 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -29.816 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -306.662865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.662865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.143978 (E_RNA) where: Base-Base interactions energy: -212.084 where: short stacking energy: -96.763 Base-Backbone interact. energy: -0.006 local terms energy: -95.054540 where: bonds (distance) C4'-P energy: -11.285 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -32.914 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: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -398.252359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.252359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.763937 (E_RNA) where: Base-Base interactions energy: -269.888 where: short stacking energy: -118.953 Base-Backbone interact. energy: -0.010 local terms energy: -128.866063 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -383.928877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.928877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.162292 (E_RNA) where: Base-Base interactions energy: -258.226 where: short stacking energy: -116.620 Base-Backbone interact. energy: -0.180 local terms energy: -125.756655 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -373.052037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.052037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.096235 (E_RNA) where: Base-Base interactions energy: -254.492 where: short stacking energy: -115.706 Base-Backbone interact. energy: -0.001 local terms energy: -118.602914 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -368.385570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.385570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.607586 (E_RNA) where: Base-Base interactions energy: -249.747 where: short stacking energy: -113.250 Base-Backbone interact. energy: 0.560 local terms energy: -119.420335 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -34.603 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: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -369.717527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.717527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.910768 (E_RNA) where: Base-Base interactions energy: -256.751 where: short stacking energy: -115.294 Base-Backbone interact. energy: -0.165 local terms energy: -112.995401 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -358.238666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.238666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.462590 (E_RNA) where: Base-Base interactions energy: -242.531 where: short stacking energy: -100.294 Base-Backbone interact. energy: -0.003 local terms energy: -115.928563 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -363.170560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.170560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.421120 (E_RNA) where: Base-Base interactions energy: -256.207 where: short stacking energy: -106.968 Base-Backbone interact. energy: -0.766 local terms energy: -106.448239 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -32.446 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: 281 Temperature: 1.250000 Total energy: -338.434475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.434475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.518803 (E_RNA) where: Base-Base interactions energy: -227.471 where: short stacking energy: -104.258 Base-Backbone interact. energy: -0.973 local terms energy: -110.074825 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -28.820 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -320.183437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.183437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.273534 (E_RNA) where: Base-Base interactions energy: -217.361 where: short stacking energy: -87.205 Base-Backbone interact. energy: -0.002 local terms energy: -102.910770 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -25.926 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -306.663136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.663136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.406150 (E_RNA) where: Base-Base interactions energy: -227.762 where: short stacking energy: -94.927 Base-Backbone interact. energy: -0.596 local terms energy: -79.048768 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -8.370 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -29.371 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: 282 Temperature: 0.900000 Total energy: -383.865852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.865852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.094163 (E_RNA) where: Base-Base interactions energy: -257.588 where: short stacking energy: -110.315 Base-Backbone interact. energy: -0.233 local terms energy: -126.272715 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -375.003854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.003854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.080111 (E_RNA) where: Base-Base interactions energy: -252.166 where: short stacking energy: -112.071 Base-Backbone interact. energy: -0.127 local terms energy: -122.786675 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -33.684 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -381.277854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.277854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.589188 (E_RNA) where: Base-Base interactions energy: -262.078 where: short stacking energy: -120.287 Base-Backbone interact. energy: -0.697 local terms energy: -118.813947 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -365.298507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.298507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.669442 (E_RNA) where: Base-Base interactions energy: -244.994 where: short stacking energy: -106.983 Base-Backbone interact. energy: -0.824 local terms energy: -119.851757 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -30.959 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: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -358.721102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.721102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.874674 (E_RNA) where: Base-Base interactions energy: -238.636 where: short stacking energy: -102.718 Base-Backbone interact. energy: -0.028 local terms energy: -120.210182 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -33.297 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -351.573591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.573591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.724059 (E_RNA) where: Base-Base interactions energy: -235.537 where: short stacking energy: -97.299 Base-Backbone interact. energy: -0.291 local terms energy: -115.896108 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -32.645 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: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -344.729771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.729771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.906786 (E_RNA) where: Base-Base interactions energy: -235.250 where: short stacking energy: -98.456 Base-Backbone interact. energy: 0.199 local terms energy: -109.856222 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -31.252 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: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -339.225017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.225017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.665996 (E_RNA) where: Base-Base interactions energy: -232.534 where: short stacking energy: -95.680 Base-Backbone interact. energy: -0.091 local terms energy: -107.041435 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -319.437266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.437266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.599465 (E_RNA) where: Base-Base interactions energy: -219.862 where: short stacking energy: -95.806 Base-Backbone interact. energy: 0.452 local terms energy: -100.189517 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -26.890 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: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -311.427425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.427425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.774369 (E_RNA) where: Base-Base interactions energy: -213.384 where: short stacking energy: -91.093 Base-Backbone interact. energy: 0.930 local terms energy: -99.319590 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -28.430 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: 283 Temperature: 0.900000 Total energy: -404.223297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.223297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.403024 (E_RNA) where: Base-Base interactions energy: -275.939 where: short stacking energy: -124.647 Base-Backbone interact. energy: -0.009 local terms energy: -128.454611 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -383.652541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.652541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.691873 (E_RNA) where: Base-Base interactions energy: -260.243 where: short stacking energy: -117.526 Base-Backbone interact. energy: -0.017 local terms energy: -123.431889 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -381.535089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.535089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.681369 (E_RNA) where: Base-Base interactions energy: -260.713 where: short stacking energy: -121.220 Base-Backbone interact. energy: -0.589 local terms energy: -120.379322 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -35.175 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: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -369.369907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.369907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.614951 (E_RNA) where: Base-Base interactions energy: -250.850 where: short stacking energy: -112.024 Base-Backbone interact. energy: -0.585 local terms energy: -118.179745 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -29.450 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -373.356180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.356180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.641153 (E_RNA) where: Base-Base interactions energy: -258.078 where: short stacking energy: -108.089 Base-Backbone interact. energy: -0.844 local terms energy: -114.719039 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -346.797435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.797435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.186904 (E_RNA) where: Base-Base interactions energy: -227.723 where: short stacking energy: -96.607 Base-Backbone interact. energy: -0.218 local terms energy: -119.245080 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -345.812054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.812054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.983695 (E_RNA) where: Base-Base interactions energy: -239.026 where: short stacking energy: -106.619 Base-Backbone interact. energy: -0.361 local terms energy: -106.596544 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -327.845338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.845338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.143527 (E_RNA) where: Base-Base interactions energy: -224.240 where: short stacking energy: -96.203 Base-Backbone interact. energy: -0.029 local terms energy: -103.874334 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -29.363 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: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -318.545570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.545570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.723559 (E_RNA) where: Base-Base interactions energy: -209.341 where: short stacking energy: -90.345 Base-Backbone interact. energy: -0.144 local terms energy: -109.238232 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -27.661 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -299.588249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.588249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.913250 (E_RNA) where: Base-Base interactions energy: -211.459 where: short stacking energy: -90.884 Base-Backbone interact. energy: -0.430 local terms energy: -88.023553 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -13.872 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -27.487 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -394.231955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.231955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.312993 (E_RNA) where: Base-Base interactions energy: -266.941 where: short stacking energy: -116.500 Base-Backbone interact. energy: -0.072 local terms energy: -127.299295 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -384.407781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.407781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.511106 (E_RNA) where: Base-Base interactions energy: -262.535 where: short stacking energy: -117.824 Base-Backbone interact. energy: -3.149 local terms energy: -118.826916 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -389.190398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.190398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.263483 (E_RNA) where: Base-Base interactions energy: -267.742 where: short stacking energy: -123.309 Base-Backbone interact. energy: -0.002 local terms energy: -121.519607 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -366.954089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.954089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.313591 (E_RNA) where: Base-Base interactions energy: -253.741 where: short stacking energy: -116.620 Base-Backbone interact. energy: 0.035 local terms energy: -113.608025 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -36.296 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: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -367.589453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.589453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.737795 (E_RNA) where: Base-Base interactions energy: -245.302 where: short stacking energy: -112.938 Base-Backbone interact. energy: -0.281 local terms energy: -122.154883 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -33.359 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -365.820868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.820868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.929709 (E_RNA) where: Base-Base interactions energy: -249.541 where: short stacking energy: -112.231 Base-Backbone interact. energy: -0.366 local terms energy: -116.022592 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -35.988 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: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -344.447032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.447032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.447032 (E_RNA) where: Base-Base interactions energy: -241.980 where: short stacking energy: -107.577 Base-Backbone interact. energy: 4.740 local terms energy: -107.206888 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -31.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -322.733008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.733008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.011903 (E_RNA) where: Base-Base interactions energy: -222.049 where: short stacking energy: -94.778 Base-Backbone interact. energy: -0.584 local terms energy: -100.378854 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -28.262 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -342.570740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.570740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.667441 (E_RNA) where: Base-Base interactions energy: -239.316 where: short stacking energy: -102.366 Base-Backbone interact. energy: -0.075 local terms energy: -103.277409 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -33.123 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -307.607490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.607490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.954518 (E_RNA) where: Base-Base interactions energy: -213.399 where: short stacking energy: -87.005 Base-Backbone interact. energy: -0.072 local terms energy: -94.483488 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -23.230 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -392.091610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.091610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.206346 (E_RNA) where: Base-Base interactions energy: -267.957 where: short stacking energy: -114.881 Base-Backbone interact. energy: -0.423 local terms energy: -123.826370 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -387.510683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.510683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.698257 (E_RNA) where: Base-Base interactions energy: -265.856 where: short stacking energy: -119.342 Base-Backbone interact. energy: -0.004 local terms energy: -121.838742 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -36.793 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: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -384.828492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.828492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.213568 (E_RNA) where: Base-Base interactions energy: -260.182 where: short stacking energy: -119.105 Base-Backbone interact. energy: -0.595 local terms energy: -124.436696 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -368.122156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.122156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.350938 (E_RNA) where: Base-Base interactions energy: -241.925 where: short stacking energy: -114.830 Base-Backbone interact. energy: -0.028 local terms energy: -126.398649 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -35.762 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: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -361.036673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.036673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.333966 (E_RNA) where: Base-Base interactions energy: -240.094 where: short stacking energy: -105.733 Base-Backbone interact. energy: -0.056 local terms energy: -121.184873 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -34.945 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: 285 Temperature: 1.150000 Total energy: -362.350353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.350353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.427065 (E_RNA) where: Base-Base interactions energy: -245.883 where: short stacking energy: -109.620 Base-Backbone interact. energy: -0.733 local terms energy: -115.810952 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -33.615 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: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -353.960904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.960904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.166903 (E_RNA) where: Base-Base interactions energy: -248.278 where: short stacking energy: -101.999 Base-Backbone interact. energy: -0.447 local terms energy: -105.441433 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -30.912 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -331.264456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.264456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.048634 (E_RNA) where: Base-Base interactions energy: -235.992 where: short stacking energy: -103.397 Base-Backbone interact. energy: 0.531 local terms energy: -96.586960 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -30.318 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -319.964134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.964134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.035510 (E_RNA) where: Base-Base interactions energy: -222.419 where: short stacking energy: -93.255 Base-Backbone interact. energy: -0.058 local terms energy: -97.557844 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -29.629 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: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -325.533622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.533622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.905124 (E_RNA) where: Base-Base interactions energy: -225.575 where: short stacking energy: -85.147 Base-Backbone interact. energy: -0.355 local terms energy: -99.975076 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -31.774 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: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -390.752314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.752314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.870172 (E_RNA) where: Base-Base interactions energy: -268.757 where: short stacking energy: -122.266 Base-Backbone interact. energy: -0.044 local terms energy: -122.068824 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -32.025 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: 286 Temperature: 0.950000 Total energy: -378.006637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.006637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.283084 (E_RNA) where: Base-Base interactions energy: -261.410 where: short stacking energy: -107.933 Base-Backbone interact. energy: -0.443 local terms energy: -116.430676 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -371.493823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.493823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.560599 (E_RNA) where: Base-Base interactions energy: -252.012 where: short stacking energy: -117.065 Base-Backbone interact. energy: 1.613 local terms energy: -121.162238 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -365.313227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.313227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.380293 (E_RNA) where: Base-Base interactions energy: -251.816 where: short stacking energy: -109.050 Base-Backbone interact. energy: 0.865 local terms energy: -114.428369 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -362.688601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.688601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.940629 (E_RNA) where: Base-Base interactions energy: -245.837 where: short stacking energy: -105.097 Base-Backbone interact. energy: -0.529 local terms energy: -116.574022 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -357.804839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.804839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.014411 (E_RNA) where: Base-Base interactions energy: -249.226 where: short stacking energy: -110.482 Base-Backbone interact. energy: -0.009 local terms energy: -108.779463 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -35.127 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: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -350.561996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.561996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.671559 (E_RNA) where: Base-Base interactions energy: -238.380 where: short stacking energy: -106.485 Base-Backbone interact. energy: -0.138 local terms energy: -112.153574 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -33.540 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -359.988270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.988270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.322845 (E_RNA) where: Base-Base interactions energy: -245.470 where: short stacking energy: -106.660 Base-Backbone interact. energy: -0.045 local terms energy: -114.807312 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -35.576 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: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -326.690151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.690151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.006526 (E_RNA) where: Base-Base interactions energy: -237.930 where: short stacking energy: -99.865 Base-Backbone interact. energy: -0.143 local terms energy: -88.934242 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -13.040 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -30.211 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: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -304.782026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.782026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.989645 (E_RNA) where: Base-Base interactions energy: -212.187 where: short stacking energy: -93.526 Base-Backbone interact. energy: -0.027 local terms energy: -92.774908 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -32.401 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -395.469105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.469105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.496226 (E_RNA) where: Base-Base interactions energy: -267.547 where: short stacking energy: -123.316 Base-Backbone interact. energy: -0.110 local terms energy: -127.839582 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -375.898526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.898526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.901397 (E_RNA) where: Base-Base interactions energy: -253.222 where: short stacking energy: -115.120 Base-Backbone interact. energy: -0.009 local terms energy: -122.669686 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -35.603 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: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -385.081188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.081188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.160413 (E_RNA) where: Base-Base interactions energy: -265.368 where: short stacking energy: -117.902 Base-Backbone interact. energy: -0.023 local terms energy: -119.769543 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -375.937839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.937839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.100912 (E_RNA) where: Base-Base interactions energy: -263.353 where: short stacking energy: -116.054 Base-Backbone interact. energy: -0.081 local terms energy: -112.667178 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -33.862 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: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -362.467085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.467085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.005504 (E_RNA) where: Base-Base interactions energy: -246.924 where: short stacking energy: -115.409 Base-Backbone interact. energy: -0.507 local terms energy: -115.574271 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -354.309403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.309403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.884119 (E_RNA) where: Base-Base interactions energy: -245.988 where: short stacking energy: -106.681 Base-Backbone interact. energy: -0.035 local terms energy: -108.860637 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -347.861742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.861742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.242599 (E_RNA) where: Base-Base interactions energy: -240.840 where: short stacking energy: -104.888 Base-Backbone interact. energy: -0.736 local terms energy: -106.666648 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -32.150 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: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -335.870928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.870928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.364418 (E_RNA) where: Base-Base interactions energy: -228.817 where: short stacking energy: -99.290 Base-Backbone interact. energy: 0.594 local terms energy: -108.142092 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -329.235973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.235973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.463519 (E_RNA) where: Base-Base interactions energy: -230.326 where: short stacking energy: -100.743 Base-Backbone interact. energy: -0.052 local terms energy: -99.085288 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -331.565061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.565061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.679479 (E_RNA) where: Base-Base interactions energy: -236.129 where: short stacking energy: -102.162 Base-Backbone interact. energy: -0.426 local terms energy: -95.124420 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -28.976 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: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -394.508764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.508764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.552739 (E_RNA) where: Base-Base interactions energy: -260.424 where: short stacking energy: -114.891 Base-Backbone interact. energy: -0.004 local terms energy: -134.125414 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -382.211831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.211831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.280803 (E_RNA) where: Base-Base interactions energy: -263.539 where: short stacking energy: -111.630 Base-Backbone interact. energy: -0.021 local terms energy: -118.721127 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -375.932905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.932905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.958284 (E_RNA) where: Base-Base interactions energy: -254.289 where: short stacking energy: -109.858 Base-Backbone interact. energy: -0.892 local terms energy: -120.777839 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -33.027 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -365.539649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.539649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.750422 (E_RNA) where: Base-Base interactions energy: -246.462 where: short stacking energy: -112.322 Base-Backbone interact. energy: -0.241 local terms energy: -119.047237 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -365.367546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.367546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.440169 (E_RNA) where: Base-Base interactions energy: -247.946 where: short stacking energy: -114.662 Base-Backbone interact. energy: -0.023 local terms energy: -117.470901 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -362.665753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.665753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.112689 (E_RNA) where: Base-Base interactions energy: -242.369 where: short stacking energy: -105.619 Base-Backbone interact. energy: -0.291 local terms energy: -120.452774 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -32.970 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: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -349.089767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.089767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.205490 (E_RNA) where: Base-Base interactions energy: -242.895 where: short stacking energy: -111.003 Base-Backbone interact. energy: -0.236 local terms energy: -106.074471 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -36.021 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: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -344.222376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.222376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.648596 (E_RNA) where: Base-Base interactions energy: -233.518 where: short stacking energy: -103.556 Base-Backbone interact. energy: -0.958 local terms energy: -110.172235 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -30.661 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -335.698670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.698670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.094931 (E_RNA) where: Base-Base interactions energy: -228.869 where: short stacking energy: -100.664 Base-Backbone interact. energy: -0.062 local terms energy: -107.163660 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -31.096 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: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -323.936344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.936344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.131481 (E_RNA) where: Base-Base interactions energy: -220.756 where: short stacking energy: -91.484 Base-Backbone interact. energy: -0.018 local terms energy: -103.357713 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -396.655424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.655424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.824415 (E_RNA) where: Base-Base interactions energy: -278.391 where: short stacking energy: -118.655 Base-Backbone interact. energy: -0.305 local terms energy: -118.128185 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -32.747 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -389.335870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.335870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.374686 (E_RNA) where: Base-Base interactions energy: -265.982 where: short stacking energy: -120.051 Base-Backbone interact. energy: -0.196 local terms energy: -123.196855 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -384.469204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.469204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.828428 (E_RNA) where: Base-Base interactions energy: -252.866 where: short stacking energy: -109.456 Base-Backbone interact. energy: -0.492 local terms energy: -131.469861 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -376.086405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.086405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.453827 (E_RNA) where: Base-Base interactions energy: -251.125 where: short stacking energy: -111.218 Base-Backbone interact. energy: -0.222 local terms energy: -125.107304 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -32.525 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: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -363.344673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.344673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.438718 (E_RNA) where: Base-Base interactions energy: -241.125 where: short stacking energy: -108.285 Base-Backbone interact. energy: -0.201 local terms energy: -122.112339 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -34.447 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: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -354.956317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.956317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.988546 (E_RNA) where: Base-Base interactions energy: -248.539 where: short stacking energy: -108.054 Base-Backbone interact. energy: -0.946 local terms energy: -105.503498 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -357.826942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.826942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.011652 (E_RNA) where: Base-Base interactions energy: -253.288 where: short stacking energy: -111.702 Base-Backbone interact. energy: -0.024 local terms energy: -104.699556 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -33.535 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: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -338.649180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.649180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.917291 (E_RNA) where: Base-Base interactions energy: -233.885 where: short stacking energy: -103.580 Base-Backbone interact. energy: -0.001 local terms energy: -105.031012 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -32.800 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -339.090056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.090056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.314882 (E_RNA) where: Base-Base interactions energy: -236.488 where: short stacking energy: -105.079 Base-Backbone interact. energy: -0.211 local terms energy: -102.615474 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -31.376 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -315.705598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.705598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.103877 (E_RNA) where: Base-Base interactions energy: -208.728 where: short stacking energy: -95.656 Base-Backbone interact. energy: -0.129 local terms energy: -107.247164 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -391.140496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.140496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.254343 (E_RNA) where: Base-Base interactions energy: -273.485 where: short stacking energy: -119.717 Base-Backbone interact. energy: -0.357 local terms energy: -117.412879 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -33.957 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: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -381.533571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.533571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.639467 (E_RNA) where: Base-Base interactions energy: -268.077 where: short stacking energy: -119.637 Base-Backbone interact. energy: -0.280 local terms energy: -113.282064 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -382.587838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.587838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.715393 (E_RNA) where: Base-Base interactions energy: -259.208 where: short stacking energy: -117.471 Base-Backbone interact. energy: -0.042 local terms energy: -123.465430 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -37.164 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: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -382.193962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.193962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.361465 (E_RNA) where: Base-Base interactions energy: -261.539 where: short stacking energy: -123.283 Base-Backbone interact. energy: -0.054 local terms energy: -120.768434 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -362.692763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.692763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.251001 (E_RNA) where: Base-Base interactions energy: -232.853 where: short stacking energy: -111.062 Base-Backbone interact. energy: -0.221 local terms energy: -130.176405 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -36.114 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: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -354.716648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.716648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.942557 (E_RNA) where: Base-Base interactions energy: -248.755 where: short stacking energy: -106.481 Base-Backbone interact. energy: 0.984 local terms energy: -107.171989 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -31.247 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -358.409162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.409162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.469246 (E_RNA) where: Base-Base interactions energy: -243.295 where: short stacking energy: -100.613 Base-Backbone interact. energy: -0.229 local terms energy: -114.945244 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -340.874745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.874745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.411199 (E_RNA) where: Base-Base interactions energy: -228.034 where: short stacking energy: -101.939 Base-Backbone interact. energy: -0.158 local terms energy: -113.219093 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -31.813 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: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -330.382974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.382974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.555849 (E_RNA) where: Base-Base interactions energy: -233.561 where: short stacking energy: -105.461 Base-Backbone interact. energy: 0.072 local terms energy: -97.067036 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -314.348706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.348706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.932968 (E_RNA) where: Base-Base interactions energy: -222.153 where: short stacking energy: -104.549 Base-Backbone interact. energy: -0.105 local terms energy: -92.674703 where: bonds (distance) C4'-P energy: -7.525 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -387.817902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.817902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.853862 (E_RNA) where: Base-Base interactions energy: -262.553 where: short stacking energy: -116.758 Base-Backbone interact. energy: -0.800 local terms energy: -124.501303 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -388.076783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.076783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.297932 (E_RNA) where: Base-Base interactions energy: -263.322 where: short stacking energy: -116.307 Base-Backbone interact. energy: -0.006 local terms energy: -124.970145 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -39.409 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: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -376.261246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.261246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.452505 (E_RNA) where: Base-Base interactions energy: -254.154 where: short stacking energy: -115.351 Base-Backbone interact. energy: -0.158 local terms energy: -122.139967 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -373.393298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.393298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.469178 (E_RNA) where: Base-Base interactions energy: -257.022 where: short stacking energy: -115.024 Base-Backbone interact. energy: -0.789 local terms energy: -115.658690 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -36.266 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: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -373.057526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.057526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.392315 (E_RNA) where: Base-Base interactions energy: -254.935 where: short stacking energy: -118.512 Base-Backbone interact. energy: -0.008 local terms energy: -118.449886 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -37.239 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: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -351.237019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.237019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.602510 (E_RNA) where: Base-Base interactions energy: -234.580 where: short stacking energy: -105.646 Base-Backbone interact. energy: 0.278 local terms energy: -117.300353 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -344.260264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.260264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.306282 (E_RNA) where: Base-Base interactions energy: -240.320 where: short stacking energy: -104.025 Base-Backbone interact. energy: -0.298 local terms energy: -103.688810 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -28.313 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -345.328080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.328080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.612424 (E_RNA) where: Base-Base interactions energy: -228.780 where: short stacking energy: -99.925 Base-Backbone interact. energy: -0.133 local terms energy: -116.699319 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -32.211 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: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -325.016461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.016461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.552272 (E_RNA) where: Base-Base interactions energy: -222.622 where: short stacking energy: -103.898 Base-Backbone interact. energy: -0.063 local terms energy: -102.867781 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -28.691 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -317.145371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.145371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.397411 (E_RNA) where: Base-Base interactions energy: -211.413 where: short stacking energy: -87.203 Base-Backbone interact. energy: -0.160 local terms energy: -105.823554 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -25.142 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -394.811241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.811241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.173563 (E_RNA) where: Base-Base interactions energy: -264.946 where: short stacking energy: -123.714 Base-Backbone interact. energy: -3.193 local terms energy: -127.033874 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -387.669511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.669511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.798522 (E_RNA) where: Base-Base interactions energy: -263.689 where: short stacking energy: -120.105 Base-Backbone interact. energy: -1.243 local terms energy: -122.867332 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -35.301 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: 292 Temperature: 1.000000 Total energy: -382.489781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.489781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.649155 (E_RNA) where: Base-Base interactions energy: -261.602 where: short stacking energy: -116.670 Base-Backbone interact. energy: -0.668 local terms energy: -120.379062 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -34.988 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: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -368.489643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.489643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.743305 (E_RNA) where: Base-Base interactions energy: -246.796 where: short stacking energy: -107.555 Base-Backbone interact. energy: -0.127 local terms energy: -121.820054 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -371.016925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.016925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.182250 (E_RNA) where: Base-Base interactions energy: -255.166 where: short stacking energy: -118.029 Base-Backbone interact. energy: -0.044 local terms energy: -115.972353 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -352.616290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.616290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.964455 (E_RNA) where: Base-Base interactions energy: -241.378 where: short stacking energy: -106.949 Base-Backbone interact. energy: -0.365 local terms energy: -111.221906 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -34.086 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -348.303520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.303520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.339872 (E_RNA) where: Base-Base interactions energy: -244.109 where: short stacking energy: -100.314 Base-Backbone interact. energy: -0.005 local terms energy: -104.225736 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -31.876 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -334.987349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.987349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.655564 (E_RNA) where: Base-Base interactions energy: -230.014 where: short stacking energy: -104.971 Base-Backbone interact. energy: -0.606 local terms energy: -105.035397 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -31.729 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -341.148325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.148325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.405574 (E_RNA) where: Base-Base interactions energy: -234.827 where: short stacking energy: -92.072 Base-Backbone interact. energy: -0.484 local terms energy: -106.094954 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -334.605978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.605978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.911568 (E_RNA) where: Base-Base interactions energy: -238.074 where: short stacking energy: -108.056 Base-Backbone interact. energy: -0.076 local terms energy: -96.762139 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -31.214 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: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -394.300880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.300880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.300880 (E_RNA) where: Base-Base interactions energy: -271.747 where: short stacking energy: -122.265 Base-Backbone interact. energy: -0.165 local terms energy: -122.389120 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -36.345 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: 293 Temperature: 0.950000 Total energy: -392.188013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.188013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.326526 (E_RNA) where: Base-Base interactions energy: -261.810 where: short stacking energy: -114.428 Base-Backbone interact. energy: -0.002 local terms energy: -130.514701 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -37.654 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: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -382.135953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.135953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.178169 (E_RNA) where: Base-Base interactions energy: -258.469 where: short stacking energy: -115.185 Base-Backbone interact. energy: -0.462 local terms energy: -123.246624 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -37.989 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: 293 Temperature: 1.050000 Total energy: -377.243084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.243084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.414563 (E_RNA) where: Base-Base interactions energy: -259.372 where: short stacking energy: -111.822 Base-Backbone interact. energy: -0.289 local terms energy: -117.754516 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -35.101 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: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -354.647836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.647836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.177373 (E_RNA) where: Base-Base interactions energy: -243.607 where: short stacking energy: -107.877 Base-Backbone interact. energy: -0.022 local terms energy: -111.548182 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -360.266471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.266471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.312023 (E_RNA) where: Base-Base interactions energy: -243.425 where: short stacking energy: -110.848 Base-Backbone interact. energy: -0.632 local terms energy: -116.254633 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -33.964 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: 293 Temperature: 1.200000 Total energy: -355.503370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.503370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.599600 (E_RNA) where: Base-Base interactions energy: -241.714 where: short stacking energy: -107.733 Base-Backbone interact. energy: -0.438 local terms energy: -113.447169 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -337.619921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.619921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.961970 (E_RNA) where: Base-Base interactions energy: -234.462 where: short stacking energy: -97.729 Base-Backbone interact. energy: -0.806 local terms energy: -102.693914 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -325.533402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.533402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.676693 (E_RNA) where: Base-Base interactions energy: -222.497 where: short stacking energy: -100.397 Base-Backbone interact. energy: 0.635 local terms energy: -103.814854 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -27.403 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: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -308.914641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.914641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.379567 (E_RNA) where: Base-Base interactions energy: -213.071 where: short stacking energy: -87.781 Base-Backbone interact. energy: -0.707 local terms energy: -95.600607 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -6.052 tors. eta vs tors. theta energy: -24.350 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: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -399.866575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.866575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.912957 (E_RNA) where: Base-Base interactions energy: -267.530 where: short stacking energy: -119.665 Base-Backbone interact. energy: -0.671 local terms energy: -131.712045 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -372.674966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.674966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.721872 (E_RNA) where: Base-Base interactions energy: -253.430 where: short stacking energy: -111.996 Base-Backbone interact. energy: -0.002 local terms energy: -119.289935 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -375.695616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.695616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.872888 (E_RNA) where: Base-Base interactions energy: -253.884 where: short stacking energy: -118.311 Base-Backbone interact. energy: -0.295 local terms energy: -121.694139 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -34.198 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -360.973442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.973442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.150152 (E_RNA) where: Base-Base interactions energy: -243.962 where: short stacking energy: -113.443 Base-Backbone interact. energy: -0.007 local terms energy: -117.181017 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -35.759 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: 294 Temperature: 1.100000 Total energy: -374.213804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.213804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.426634 (E_RNA) where: Base-Base interactions energy: -259.164 where: short stacking energy: -119.438 Base-Backbone interact. energy: -0.454 local terms energy: -114.808749 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -35.253 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: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -358.058657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.058657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.195808 (E_RNA) where: Base-Base interactions energy: -250.628 where: short stacking energy: -110.992 Base-Backbone interact. energy: -0.011 local terms energy: -107.557353 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -33.303 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: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -347.561311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.561311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.790259 (E_RNA) where: Base-Base interactions energy: -236.870 where: short stacking energy: -102.457 Base-Backbone interact. energy: -0.584 local terms energy: -110.336194 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -35.769 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: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -344.258517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.258517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.349521 (E_RNA) where: Base-Base interactions energy: -240.002 where: short stacking energy: -112.891 Base-Backbone interact. energy: -1.084 local terms energy: -103.263795 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -13.823 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -32.868 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -343.213961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.213961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.662273 (E_RNA) where: Base-Base interactions energy: -232.144 where: short stacking energy: -95.466 Base-Backbone interact. energy: -0.051 local terms energy: -111.467374 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -32.484 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: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -301.651326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.651326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.015004 (E_RNA) where: Base-Base interactions energy: -216.725 where: short stacking energy: -86.513 Base-Backbone interact. energy: -0.445 local terms energy: -84.845340 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -24.866 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -384.356178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.356178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.587575 (E_RNA) where: Base-Base interactions energy: -264.007 where: short stacking energy: -117.624 Base-Backbone interact. energy: -0.018 local terms energy: -120.561901 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -32.203 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -388.861327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.861327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.004032 (E_RNA) where: Base-Base interactions energy: -263.478 where: short stacking energy: -108.865 Base-Backbone interact. energy: -0.228 local terms energy: -125.298088 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -378.686743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.686743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.959319 (E_RNA) where: Base-Base interactions energy: -261.614 where: short stacking energy: -107.765 Base-Backbone interact. energy: -0.029 local terms energy: -117.316344 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -35.992 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: 295 Temperature: 1.050000 Total energy: -389.810033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.810033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.888886 (E_RNA) where: Base-Base interactions energy: -259.625 where: short stacking energy: -121.588 Base-Backbone interact. energy: -0.025 local terms energy: -130.238142 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -40.546 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: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -362.219152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.219152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.334225 (E_RNA) where: Base-Base interactions energy: -253.469 where: short stacking energy: -108.588 Base-Backbone interact. energy: -0.008 local terms energy: -108.857530 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -359.254420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.254420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.778032 (E_RNA) where: Base-Base interactions energy: -240.026 where: short stacking energy: -109.865 Base-Backbone interact. energy: -0.012 local terms energy: -119.740078 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -36.743 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: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -346.637623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.637623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.097662 (E_RNA) where: Base-Base interactions energy: -244.011 where: short stacking energy: -104.615 Base-Backbone interact. energy: -0.004 local terms energy: -103.082623 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -32.233 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -335.258591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.258591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.513300 (E_RNA) where: Base-Base interactions energy: -238.649 where: short stacking energy: -103.524 Base-Backbone interact. energy: -0.189 local terms energy: -96.675475 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -29.889 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -333.062124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.062124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.245631 (E_RNA) where: Base-Base interactions energy: -231.717 where: short stacking energy: -101.113 Base-Backbone interact. energy: -0.021 local terms energy: -101.507234 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -335.167981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.167981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.899339 (E_RNA) where: Base-Base interactions energy: -221.620 where: short stacking energy: -99.015 Base-Backbone interact. energy: 0.758 local terms energy: -115.037489 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -30.993 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: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -392.368750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.368750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.386813 (E_RNA) where: Base-Base interactions energy: -265.900 where: short stacking energy: -120.687 Base-Backbone interact. energy: -0.612 local terms energy: -125.875385 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -388.115706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.115706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.370130 (E_RNA) where: Base-Base interactions energy: -261.596 where: short stacking energy: -117.357 Base-Backbone interact. energy: -0.591 local terms energy: -126.182603 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -34.959 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: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -373.748187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.748187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.850435 (E_RNA) where: Base-Base interactions energy: -252.879 where: short stacking energy: -105.923 Base-Backbone interact. energy: -0.372 local terms energy: -120.599852 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -385.504718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.504718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.629936 (E_RNA) where: Base-Base interactions energy: -269.625 where: short stacking energy: -115.074 Base-Backbone interact. energy: -0.295 local terms energy: -115.709758 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -370.291892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.291892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.710740 (E_RNA) where: Base-Base interactions energy: -251.999 where: short stacking energy: -111.365 Base-Backbone interact. energy: -0.068 local terms energy: -118.643775 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -348.753456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.753456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.944990 (E_RNA) where: Base-Base interactions energy: -244.197 where: short stacking energy: -110.019 Base-Backbone interact. energy: -0.013 local terms energy: -104.734882 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -33.200 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: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -328.109778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.109778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.403424 (E_RNA) where: Base-Base interactions energy: -217.984 where: short stacking energy: -88.578 Base-Backbone interact. energy: 0.035 local terms energy: -110.454052 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -26.469 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: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -334.292050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.292050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.872499 (E_RNA) where: Base-Base interactions energy: -232.688 where: short stacking energy: -102.839 Base-Backbone interact. energy: 0.415 local terms energy: -102.599601 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -26.849 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -344.880275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.880275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.651358 (E_RNA) where: Base-Base interactions energy: -236.812 where: short stacking energy: -103.332 Base-Backbone interact. energy: -0.011 local terms energy: -108.828517 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -322.263541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.263541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.313000 (E_RNA) where: Base-Base interactions energy: -219.056 where: short stacking energy: -99.691 Base-Backbone interact. energy: -0.846 local terms energy: -103.411151 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -31.312 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -389.375155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.375155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.537792 (E_RNA) where: Base-Base interactions energy: -268.031 where: short stacking energy: -121.197 Base-Backbone interact. energy: -0.001 local terms energy: -121.506152 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -32.622 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -386.933346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.933346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.973355 (E_RNA) where: Base-Base interactions energy: -272.060 where: short stacking energy: -126.327 Base-Backbone interact. energy: -0.045 local terms energy: -114.868784 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -378.947498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.947498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.971408 (E_RNA) where: Base-Base interactions energy: -251.835 where: short stacking energy: -116.405 Base-Backbone interact. energy: -0.245 local terms energy: -126.891774 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -35.662 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: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -362.103938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.103938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.351624 (E_RNA) where: Base-Base interactions energy: -253.322 where: short stacking energy: -111.181 Base-Backbone interact. energy: -0.162 local terms energy: -108.866995 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -31.191 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: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -359.126290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.126290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.251334 (E_RNA) where: Base-Base interactions energy: -239.907 where: short stacking energy: -104.566 Base-Backbone interact. energy: -0.053 local terms energy: -119.291789 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -365.287339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.287339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.614805 (E_RNA) where: Base-Base interactions energy: -254.441 where: short stacking energy: -110.391 Base-Backbone interact. energy: -0.076 local terms energy: -111.098053 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -31.797 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -351.312993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.312993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.065404 (E_RNA) where: Base-Base interactions energy: -238.686 where: short stacking energy: -98.323 Base-Backbone interact. energy: -0.001 local terms energy: -113.378301 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -337.771551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.771551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.305715 (E_RNA) where: Base-Base interactions energy: -226.142 where: short stacking energy: -102.039 Base-Backbone interact. energy: -0.155 local terms energy: -112.008571 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -30.182 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: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -327.018177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.018177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.363102 (E_RNA) where: Base-Base interactions energy: -218.817 where: short stacking energy: -93.063 Base-Backbone interact. energy: -0.797 local terms energy: -107.749001 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -31.670 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: 297 Temperature: 1.350000 Total energy: -290.824829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.824829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.432249 (E_RNA) where: Base-Base interactions energy: -201.196 where: short stacking energy: -79.250 Base-Backbone interact. energy: -0.242 local terms energy: -89.995166 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -22.264 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: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -397.913710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.913710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.936188 (E_RNA) where: Base-Base interactions energy: -274.630 where: short stacking energy: -122.734 Base-Backbone interact. energy: -0.062 local terms energy: -123.243859 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -35.966 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: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -372.733852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.733852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.941071 (E_RNA) where: Base-Base interactions energy: -258.065 where: short stacking energy: -109.909 Base-Backbone interact. energy: -0.001 local terms energy: -114.875528 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -35.703 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -382.731094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.731094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.807825 (E_RNA) where: Base-Base interactions energy: -258.276 where: short stacking energy: -119.335 Base-Backbone interact. energy: 0.051 local terms energy: -124.583173 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -371.501636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.501636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.716994 (E_RNA) where: Base-Base interactions energy: -256.048 where: short stacking energy: -106.526 Base-Backbone interact. energy: -0.108 local terms energy: -115.561255 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -36.361 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: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -373.183125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.183125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.410190 (E_RNA) where: Base-Base interactions energy: -248.174 where: short stacking energy: -109.731 Base-Backbone interact. energy: 0.025 local terms energy: -125.261746 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -354.974829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.974829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.076347 (E_RNA) where: Base-Base interactions energy: -247.028 where: short stacking energy: -106.654 Base-Backbone interact. energy: -0.714 local terms energy: -107.334478 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -29.703 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -353.128855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.128855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.426545 (E_RNA) where: Base-Base interactions energy: -241.346 where: short stacking energy: -102.629 Base-Backbone interact. energy: -0.015 local terms energy: -112.065686 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -31.062 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: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -343.740649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.740649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.795504 (E_RNA) where: Base-Base interactions energy: -234.077 where: short stacking energy: -106.994 Base-Backbone interact. energy: -0.016 local terms energy: -109.702797 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -335.662993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.662993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.363138 (E_RNA) where: Base-Base interactions energy: -229.510 where: short stacking energy: -104.194 Base-Backbone interact. energy: -0.123 local terms energy: -106.730228 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -32.483 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -306.695174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.695174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.280490 (E_RNA) where: Base-Base interactions energy: -213.022 where: short stacking energy: -86.360 Base-Backbone interact. energy: 1.358 local terms energy: -95.616662 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -28.340 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: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -391.328060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.328060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.465668 (E_RNA) where: Base-Base interactions energy: -272.675 where: short stacking energy: -124.315 Base-Backbone interact. energy: -0.002 local terms energy: -118.788973 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -36.253 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: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -388.572316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.572316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.700173 (E_RNA) where: Base-Base interactions energy: -266.163 where: short stacking energy: -108.543 Base-Backbone interact. energy: -0.694 local terms energy: -121.843760 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -32.340 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: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -390.085373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.085373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.165979 (E_RNA) where: Base-Base interactions energy: -263.795 where: short stacking energy: -114.551 Base-Backbone interact. energy: -0.727 local terms energy: -125.644127 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -36.084 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: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -359.828353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.828353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.408778 (E_RNA) where: Base-Base interactions energy: -245.341 where: short stacking energy: -101.456 Base-Backbone interact. energy: -0.006 local terms energy: -115.061981 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -34.369 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -361.405437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.405437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.461751 (E_RNA) where: Base-Base interactions energy: -241.467 where: short stacking energy: -104.847 Base-Backbone interact. energy: -0.606 local terms energy: -119.388927 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -30.578 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: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -352.282263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.282263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.478851 (E_RNA) where: Base-Base interactions energy: -234.178 where: short stacking energy: -99.805 Base-Backbone interact. energy: -0.046 local terms energy: -118.254602 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -30.018 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: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -345.427723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.427723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.578440 (E_RNA) where: Base-Base interactions energy: -236.032 where: short stacking energy: -98.137 Base-Backbone interact. energy: -0.829 local terms energy: -108.717266 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -32.588 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -335.554842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.554842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.044672 (E_RNA) where: Base-Base interactions energy: -232.491 where: short stacking energy: -100.262 Base-Backbone interact. energy: -0.048 local terms energy: -103.505873 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -31.940 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -321.923480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.923480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.093384 (E_RNA) where: Base-Base interactions energy: -220.540 where: short stacking energy: -95.457 Base-Backbone interact. energy: -0.600 local terms energy: -101.954101 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -30.919 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -314.092343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.092343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.609181 (E_RNA) where: Base-Base interactions energy: -218.839 where: short stacking energy: -92.024 Base-Backbone interact. energy: -0.013 local terms energy: -95.757187 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -27.984 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -394.543910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.543910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.670771 (E_RNA) where: Base-Base interactions energy: -270.048 where: short stacking energy: -123.289 Base-Backbone interact. energy: -0.241 local terms energy: -124.382465 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -385.568631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.568631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.651152 (E_RNA) where: Base-Base interactions energy: -260.677 where: short stacking energy: -122.997 Base-Backbone interact. energy: -0.294 local terms energy: -124.679872 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -36.132 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: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -373.407300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.407300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.443106 (E_RNA) where: Base-Base interactions energy: -248.868 where: short stacking energy: -108.903 Base-Backbone interact. energy: -0.154 local terms energy: -124.420739 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -33.661 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: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -366.319098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.319098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.414836 (E_RNA) where: Base-Base interactions energy: -251.452 where: short stacking energy: -107.062 Base-Backbone interact. energy: -0.176 local terms energy: -114.787498 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -28.949 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: 300 Temperature: 1.100000 Total energy: -365.012188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.012188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.220180 (E_RNA) where: Base-Base interactions energy: -249.481 where: short stacking energy: -108.065 Base-Backbone interact. energy: -0.013 local terms energy: -115.726358 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -32.925 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: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -359.331331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.331331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.750492 (E_RNA) where: Base-Base interactions energy: -248.711 where: short stacking energy: -109.274 Base-Backbone interact. energy: -0.007 local terms energy: -111.032736 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -33.669 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: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -355.261610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.261610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.423598 (E_RNA) where: Base-Base interactions energy: -248.835 where: short stacking energy: -104.704 Base-Backbone interact. energy: -0.024 local terms energy: -106.563842 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -27.408 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: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -346.096805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.096805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.432940 (E_RNA) where: Base-Base interactions energy: -234.658 where: short stacking energy: -108.409 Base-Backbone interact. energy: -0.000 local terms energy: -111.774598 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -36.635 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: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -330.601753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.601753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.208179 (E_RNA) where: Base-Base interactions energy: -221.104 where: short stacking energy: -91.857 Base-Backbone interact. energy: -0.806 local terms energy: -109.298039 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -28.514 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: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -330.359221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.359221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.495541 (E_RNA) where: Base-Base interactions energy: -224.233 where: short stacking energy: -93.528 Base-Backbone interact. energy: -0.002 local terms energy: -106.261063 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -32.906 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: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -400.446837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.446837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.539143 (E_RNA) where: Base-Base interactions energy: -276.526 where: short stacking energy: -122.383 Base-Backbone interact. energy: -0.595 local terms energy: -123.418509 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -33.789 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: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -386.402507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.402507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.524617 (E_RNA) where: Base-Base interactions energy: -255.596 where: short stacking energy: -111.596 Base-Backbone interact. energy: -0.195 local terms energy: -130.733394 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -34.091 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: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -378.995365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.995365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.032229 (E_RNA) where: Base-Base interactions energy: -260.896 where: short stacking energy: -123.613 Base-Backbone interact. energy: 0.520 local terms energy: -118.656016 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -38.474 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: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -370.497713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.497713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.843856 (E_RNA) where: Base-Base interactions energy: -247.208 where: short stacking energy: -104.712 Base-Backbone interact. energy: -0.395 local terms energy: -123.240785 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -31.031 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: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -350.724365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.724365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.039391 (E_RNA) where: Base-Base interactions energy: -242.068 where: short stacking energy: -106.455 Base-Backbone interact. energy: 1.184 local terms energy: -110.154568 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -12.443 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -34.336 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -358.259869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.259869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.617281 (E_RNA) where: Base-Base interactions energy: -244.162 where: short stacking energy: -109.794 Base-Backbone interact. energy: -0.279 local terms energy: -114.175943 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -30.974 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: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -347.467273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.467273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.079304 (E_RNA) where: Base-Base interactions energy: -232.402 where: short stacking energy: -108.279 Base-Backbone interact. energy: -0.011 local terms energy: -115.666096 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -35.793 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: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -339.711960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.711960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.864956 (E_RNA) where: Base-Base interactions energy: -232.548 where: short stacking energy: -100.232 Base-Backbone interact. energy: 0.993 local terms energy: -108.309373 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -337.505569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.505569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.328044 (E_RNA) where: Base-Base interactions energy: -228.434 where: short stacking energy: -104.847 Base-Backbone interact. energy: -0.228 local terms energy: -109.665946 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -30.392 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -336.274836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.274836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.310603 (E_RNA) where: Base-Base interactions energy: -225.621 where: short stacking energy: -92.868 Base-Backbone interact. energy: -0.011 local terms energy: -110.678672 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -395.616128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.616128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.975691 (E_RNA) where: Base-Base interactions energy: -271.117 where: short stacking energy: -127.526 Base-Backbone interact. energy: -0.005 local terms energy: -124.853269 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -390.845195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.845195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.882086 (E_RNA) where: Base-Base interactions energy: -263.618 where: short stacking energy: -121.332 Base-Backbone interact. energy: -0.500 local terms energy: -126.764009 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -379.187142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.187142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.374902 (E_RNA) where: Base-Base interactions energy: -262.038 where: short stacking energy: -113.956 Base-Backbone interact. energy: -0.623 local terms energy: -116.713426 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -377.421159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.421159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.774501 (E_RNA) where: Base-Base interactions energy: -261.715 where: short stacking energy: -119.865 Base-Backbone interact. energy: -1.018 local terms energy: -115.041419 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -366.508074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.508074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.635360 (E_RNA) where: Base-Base interactions energy: -248.302 where: short stacking energy: -113.295 Base-Backbone interact. energy: -0.121 local terms energy: -118.212295 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -351.593741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.593741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.245863 (E_RNA) where: Base-Base interactions energy: -242.108 where: short stacking energy: -106.251 Base-Backbone interact. energy: -0.025 local terms energy: -110.112911 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -35.775 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: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -348.609720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.609720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.898133 (E_RNA) where: Base-Base interactions energy: -240.007 where: short stacking energy: -111.921 Base-Backbone interact. energy: -0.067 local terms energy: -108.824166 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -336.665591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.665591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.075900 (E_RNA) where: Base-Base interactions energy: -223.125 where: short stacking energy: -96.462 Base-Backbone interact. energy: -0.003 local terms energy: -113.948491 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -30.607 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -340.368896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.368896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.774449 (E_RNA) where: Base-Base interactions energy: -225.405 where: short stacking energy: -107.171 Base-Backbone interact. energy: -0.807 local terms energy: -114.561618 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -319.901822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.901822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.446069 (E_RNA) where: Base-Base interactions energy: -227.296 where: short stacking energy: -92.216 Base-Backbone interact. energy: -0.376 local terms energy: -92.774318 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -25.426 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: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -395.284471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.284471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.528210 (E_RNA) where: Base-Base interactions energy: -273.645 where: short stacking energy: -125.840 Base-Backbone interact. energy: 0.093 local terms energy: -121.976190 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -40.024 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: 303 Temperature: 0.950000 Total energy: -389.653604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.653604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.700987 (E_RNA) where: Base-Base interactions energy: -268.489 where: short stacking energy: -126.303 Base-Backbone interact. energy: -0.007 local terms energy: -121.204641 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -378.291861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.291861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.475123 (E_RNA) where: Base-Base interactions energy: -261.880 where: short stacking energy: -114.862 Base-Backbone interact. energy: -0.196 local terms energy: -116.398860 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -35.125 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: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -368.199713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.199713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.468647 (E_RNA) where: Base-Base interactions energy: -250.975 where: short stacking energy: -111.604 Base-Backbone interact. energy: -0.480 local terms energy: -117.013839 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -34.336 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -376.063294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.063294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.115954 (E_RNA) where: Base-Base interactions energy: -250.011 where: short stacking energy: -108.675 Base-Backbone interact. energy: -0.005 local terms energy: -126.099762 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -35.247 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: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -356.638661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.638661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.989691 (E_RNA) where: Base-Base interactions energy: -243.780 where: short stacking energy: -97.793 Base-Backbone interact. energy: -0.240 local terms energy: -112.970110 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -33.470 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -365.329956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.329956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.197218 (E_RNA) where: Base-Base interactions energy: -251.276 where: short stacking energy: -113.321 Base-Backbone interact. energy: -0.400 local terms energy: -114.520496 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -34.588 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -340.234956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.234956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.406077 (E_RNA) where: Base-Base interactions energy: -224.250 where: short stacking energy: -106.765 Base-Backbone interact. energy: -0.186 local terms energy: -115.970659 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -331.056775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.056775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.445132 (E_RNA) where: Base-Base interactions energy: -231.905 where: short stacking energy: -100.446 Base-Backbone interact. energy: -0.288 local terms energy: -99.252085 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -27.803 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: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -315.076705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.076705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.352275 (E_RNA) where: Base-Base interactions energy: -212.929 where: short stacking energy: -87.875 Base-Backbone interact. energy: -0.082 local terms energy: -102.341918 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -21.417 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: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -395.195119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.195119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.239957 (E_RNA) where: Base-Base interactions energy: -262.810 where: short stacking energy: -118.026 Base-Backbone interact. energy: -1.965 local terms energy: -130.465151 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -38.823 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: 304 Temperature: 0.950000 Total energy: -395.115262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.115262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.249723 (E_RNA) where: Base-Base interactions energy: -272.456 where: short stacking energy: -118.091 Base-Backbone interact. energy: -0.118 local terms energy: -122.675989 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -34.219 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: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -379.061017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.061017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.152821 (E_RNA) where: Base-Base interactions energy: -255.529 where: short stacking energy: -120.224 Base-Backbone interact. energy: -0.021 local terms energy: -123.602595 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -373.852448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.852448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.954485 (E_RNA) where: Base-Base interactions energy: -253.618 where: short stacking energy: -107.187 Base-Backbone interact. energy: -0.011 local terms energy: -120.324937 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -32.776 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: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -370.945315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.945315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.240301 (E_RNA) where: Base-Base interactions energy: -252.942 where: short stacking energy: -111.550 Base-Backbone interact. energy: -0.005 local terms energy: -118.293414 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -33.296 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: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -369.984611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.984611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.179821 (E_RNA) where: Base-Base interactions energy: -254.014 where: short stacking energy: -122.749 Base-Backbone interact. energy: -0.590 local terms energy: -115.576466 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -37.397 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: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -343.481907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.481907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.738467 (E_RNA) where: Base-Base interactions energy: -237.535 where: short stacking energy: -105.028 Base-Backbone interact. energy: -0.005 local terms energy: -106.198460 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -28.557 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -343.686842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.686842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.756452 (E_RNA) where: Base-Base interactions energy: -248.742 where: short stacking energy: -110.256 Base-Backbone interact. energy: 0.158 local terms energy: -95.172516 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -11.003 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -33.281 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: 304 Temperature: 1.300000 Total energy: -329.189940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.189940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.651323 (E_RNA) where: Base-Base interactions energy: -222.629 where: short stacking energy: -103.279 Base-Backbone interact. energy: -0.048 local terms energy: -106.975123 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -32.763 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: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -325.625836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.625836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.851248 (E_RNA) where: Base-Base interactions energy: -215.879 where: short stacking energy: -94.697 Base-Backbone interact. energy: -0.075 local terms energy: -109.897812 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -15.720 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: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -395.217349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.217349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.275416 (E_RNA) where: Base-Base interactions energy: -264.596 where: short stacking energy: -119.030 Base-Backbone interact. energy: -0.744 local terms energy: -129.935524 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -381.699790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.699790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.850681 (E_RNA) where: Base-Base interactions energy: -260.011 where: short stacking energy: -112.566 Base-Backbone interact. energy: -0.029 local terms energy: -121.810889 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -34.491 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: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -384.977005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.977005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.977005 (E_RNA) where: Base-Base interactions energy: -262.370 where: short stacking energy: -116.059 Base-Backbone interact. energy: -0.007 local terms energy: -122.599695 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -372.811327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.811327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.848493 (E_RNA) where: Base-Base interactions energy: -257.354 where: short stacking energy: -117.260 Base-Backbone interact. energy: -0.179 local terms energy: -115.315167 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -33.418 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: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -365.285963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.285963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.414480 (E_RNA) where: Base-Base interactions energy: -251.917 where: short stacking energy: -113.128 Base-Backbone interact. energy: -0.228 local terms energy: -113.269343 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -346.902927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.902927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.414171 (E_RNA) where: Base-Base interactions energy: -237.194 where: short stacking energy: -101.478 Base-Backbone interact. energy: 0.115 local terms energy: -110.335187 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -348.547075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.547075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.960794 (E_RNA) where: Base-Base interactions energy: -232.542 where: short stacking energy: -94.078 Base-Backbone interact. energy: -0.046 local terms energy: -116.372844 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -30.255 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -338.861050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.861050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.226750 (E_RNA) where: Base-Base interactions energy: -231.793 where: short stacking energy: -96.828 Base-Backbone interact. energy: -1.043 local terms energy: -106.390862 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -354.862636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.862636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.376840 (E_RNA) where: Base-Base interactions energy: -237.899 where: short stacking energy: -108.233 Base-Backbone interact. energy: -0.138 local terms energy: -117.339719 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -333.286232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.286232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.551503 (E_RNA) where: Base-Base interactions energy: -230.552 where: short stacking energy: -100.218 Base-Backbone interact. energy: -0.032 local terms energy: -102.967906 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -27.882 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -401.258167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.258167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.296390 (E_RNA) where: Base-Base interactions energy: -274.027 where: short stacking energy: -129.554 Base-Backbone interact. energy: -0.746 local terms energy: -126.523074 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -38.119 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: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -382.352642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.352642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.983103 (E_RNA) where: Base-Base interactions energy: -257.641 where: short stacking energy: -112.110 Base-Backbone interact. energy: -0.081 local terms energy: -125.261337 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -371.216035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.216035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.402847 (E_RNA) where: Base-Base interactions energy: -246.470 where: short stacking energy: -108.303 Base-Backbone interact. energy: -0.003 local terms energy: -124.929053 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -376.812814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.812814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.936419 (E_RNA) where: Base-Base interactions energy: -252.872 where: short stacking energy: -111.341 Base-Backbone interact. energy: -1.083 local terms energy: -122.981594 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -359.174762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.174762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.330742 (E_RNA) where: Base-Base interactions energy: -250.915 where: short stacking energy: -102.546 Base-Backbone interact. energy: -0.803 local terms energy: -107.612701 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -36.596 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: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -362.301736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.301736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.949046 (E_RNA) where: Base-Base interactions energy: -252.465 where: short stacking energy: -115.495 Base-Backbone interact. energy: -0.003 local terms energy: -110.481378 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -343.789769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.789769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.732352 (E_RNA) where: Base-Base interactions energy: -245.086 where: short stacking energy: -95.375 Base-Backbone interact. energy: -0.228 local terms energy: -99.418679 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -25.373 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -338.434940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.434940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.820114 (E_RNA) where: Base-Base interactions energy: -234.081 where: short stacking energy: -104.925 Base-Backbone interact. energy: -0.023 local terms energy: -104.716274 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -30.832 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -331.063342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.063342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.288861 (E_RNA) where: Base-Base interactions energy: -235.299 where: short stacking energy: -87.066 Base-Backbone interact. energy: 0.342 local terms energy: -96.331368 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -27.970 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -310.962686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.962686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.774658 (E_RNA) where: Base-Base interactions energy: -212.101 where: short stacking energy: -78.419 Base-Backbone interact. energy: 0.209 local terms energy: -99.882980 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -28.136 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: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -391.853542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.853542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.886967 (E_RNA) where: Base-Base interactions energy: -269.482 where: short stacking energy: -115.798 Base-Backbone interact. energy: -0.005 local terms energy: -122.399500 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -36.465 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: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -386.410578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.410578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.610372 (E_RNA) where: Base-Base interactions energy: -259.726 where: short stacking energy: -120.966 Base-Backbone interact. energy: -0.337 local terms energy: -126.547190 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -35.729 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: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -380.825596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.825596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.869787 (E_RNA) where: Base-Base interactions energy: -252.803 where: short stacking energy: -113.650 Base-Backbone interact. energy: -0.048 local terms energy: -128.018287 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -34.054 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: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -374.432991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.432991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.866291 (E_RNA) where: Base-Base interactions energy: -252.137 where: short stacking energy: -114.544 Base-Backbone interact. energy: -0.733 local terms energy: -121.995568 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -37.922 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: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -364.685204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.685204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.976305 (E_RNA) where: Base-Base interactions energy: -254.420 where: short stacking energy: -117.469 Base-Backbone interact. energy: -1.412 local terms energy: -109.144567 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -34.381 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: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -361.479197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.479197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.817992 (E_RNA) where: Base-Base interactions energy: -248.964 where: short stacking energy: -112.946 Base-Backbone interact. energy: -0.009 local terms energy: -112.844726 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -361.008976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.008976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.199469 (E_RNA) where: Base-Base interactions energy: -249.659 where: short stacking energy: -114.870 Base-Backbone interact. energy: -0.012 local terms energy: -111.528808 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -33.845 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: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -328.063634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.063634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.381012 (E_RNA) where: Base-Base interactions energy: -215.838 where: short stacking energy: -96.909 Base-Backbone interact. energy: -0.593 local terms energy: -111.949038 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -31.971 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: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -347.082356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.082356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.634176 (E_RNA) where: Base-Base interactions energy: -234.754 where: short stacking energy: -104.579 Base-Backbone interact. energy: -0.788 local terms energy: -112.092050 where: bonds (distance) C4'-P energy: -11.280 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -35.762 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: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -333.922520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.922520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.230886 (E_RNA) where: Base-Base interactions energy: -227.543 where: short stacking energy: -98.058 Base-Backbone interact. energy: -0.659 local terms energy: -106.028456 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -389.180041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.180041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.203293 (E_RNA) where: Base-Base interactions energy: -268.120 where: short stacking energy: -111.832 Base-Backbone interact. energy: -0.003 local terms energy: -121.080471 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -33.864 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: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -381.217455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.217455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.790185 (E_RNA) where: Base-Base interactions energy: -262.177 where: short stacking energy: -114.084 Base-Backbone interact. energy: -0.069 local terms energy: -119.544584 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -378.811010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.811010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.963198 (E_RNA) where: Base-Base interactions energy: -257.723 where: short stacking energy: -122.011 Base-Backbone interact. energy: -0.322 local terms energy: -120.917648 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -373.663921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.663921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.846524 (E_RNA) where: Base-Base interactions energy: -259.400 where: short stacking energy: -114.028 Base-Backbone interact. energy: -0.239 local terms energy: -114.207508 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -32.165 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: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -360.970805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.970805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.346732 (E_RNA) where: Base-Base interactions energy: -249.884 where: short stacking energy: -107.242 Base-Backbone interact. energy: -0.224 local terms energy: -111.239620 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -34.932 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: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -357.082298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.082298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.539531 (E_RNA) where: Base-Base interactions energy: -247.512 where: short stacking energy: -105.283 Base-Backbone interact. energy: -0.448 local terms energy: -109.580249 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -33.100 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: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -348.062890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.062890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.193707 (E_RNA) where: Base-Base interactions energy: -240.051 where: short stacking energy: -100.014 Base-Backbone interact. energy: -0.387 local terms energy: -107.755208 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -28.449 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: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -341.732319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.732319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.033914 (E_RNA) where: Base-Base interactions energy: -230.522 where: short stacking energy: -100.128 Base-Backbone interact. energy: -0.708 local terms energy: -110.803753 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -349.887972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.887972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.245514 (E_RNA) where: Base-Base interactions energy: -240.954 where: short stacking energy: -108.034 Base-Backbone interact. energy: 0.407 local terms energy: -109.699114 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -34.357 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: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -312.937173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.937173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.155134 (E_RNA) where: Base-Base interactions energy: -217.935 where: short stacking energy: -90.747 Base-Backbone interact. energy: -0.033 local terms energy: -95.187334 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -25.328 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: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -396.109742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.109742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.760286 (E_RNA) where: Base-Base interactions energy: -264.997 where: short stacking energy: -128.535 Base-Backbone interact. energy: -0.233 local terms energy: -131.530464 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -386.549288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.549288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.581369 (E_RNA) where: Base-Base interactions energy: -265.738 where: short stacking energy: -124.848 Base-Backbone interact. energy: -0.001 local terms energy: -120.843096 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -36.275 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: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -377.041368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.041368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.571220 (E_RNA) where: Base-Base interactions energy: -256.234 where: short stacking energy: -114.745 Base-Backbone interact. energy: 0.261 local terms energy: -121.598219 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -34.985 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: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -363.627420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.627420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.749364 (E_RNA) where: Base-Base interactions energy: -250.848 where: short stacking energy: -107.430 Base-Backbone interact. energy: -0.266 local terms energy: -112.635910 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -32.258 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -353.994073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.994073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.625752 (E_RNA) where: Base-Base interactions energy: -243.442 where: short stacking energy: -105.604 Base-Backbone interact. energy: -0.219 local terms energy: -110.964557 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -32.972 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: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -355.119214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.119214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.439582 (E_RNA) where: Base-Base interactions energy: -248.298 where: short stacking energy: -111.287 Base-Backbone interact. energy: -0.013 local terms energy: -107.129148 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -32.053 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: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -348.843134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.843134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.031343 (E_RNA) where: Base-Base interactions energy: -243.955 where: short stacking energy: -101.961 Base-Backbone interact. energy: -0.468 local terms energy: -104.607686 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -12.640 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -334.828527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.828527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.113994 (E_RNA) where: Base-Base interactions energy: -226.197 where: short stacking energy: -96.377 Base-Backbone interact. energy: -0.056 local terms energy: -108.861431 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -33.288 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: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -331.305178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.305178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.423093 (E_RNA) where: Base-Base interactions energy: -221.892 where: short stacking energy: -93.721 Base-Backbone interact. energy: 0.317 local terms energy: -109.848678 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -319.095613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.095613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.631974 (E_RNA) where: Base-Base interactions energy: -213.485 where: short stacking energy: -91.618 Base-Backbone interact. energy: -0.253 local terms energy: -105.893664 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -28.224 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -396.620816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.620816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.811158 (E_RNA) where: Base-Base interactions energy: -265.762 where: short stacking energy: -116.832 Base-Backbone interact. energy: -0.068 local terms energy: -130.980769 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -391.245419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.245419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.348273 (E_RNA) where: Base-Base interactions energy: -259.863 where: short stacking energy: -112.626 Base-Backbone interact. energy: -0.267 local terms energy: -131.218678 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -382.434849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.434849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.679314 (E_RNA) where: Base-Base interactions energy: -262.438 where: short stacking energy: -113.001 Base-Backbone interact. energy: 0.820 local terms energy: -121.061558 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -36.736 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: 310 Temperature: 1.050000 Total energy: -374.268069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.268069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.715560 (E_RNA) where: Base-Base interactions energy: -252.277 where: short stacking energy: -103.576 Base-Backbone interact. energy: -0.234 local terms energy: -122.204193 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -361.013691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.013691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.266651 (E_RNA) where: Base-Base interactions energy: -248.193 where: short stacking energy: -111.643 Base-Backbone interact. energy: -0.003 local terms energy: -113.071489 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -10.445 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -355.078509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.078509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.345597 (E_RNA) where: Base-Base interactions energy: -243.061 where: short stacking energy: -105.688 Base-Backbone interact. energy: -0.611 local terms energy: -111.674169 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -32.040 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: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -348.251663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.251663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.332667 (E_RNA) where: Base-Base interactions energy: -248.528 where: short stacking energy: -109.698 Base-Backbone interact. energy: -0.153 local terms energy: -99.651899 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -335.627776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.627776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.234691 (E_RNA) where: Base-Base interactions energy: -234.615 where: short stacking energy: -97.853 Base-Backbone interact. energy: 0.980 local terms energy: -102.599876 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -25.589 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -316.916613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.916613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.287614 (E_RNA) where: Base-Base interactions energy: -223.570 where: short stacking energy: -98.933 Base-Backbone interact. energy: -0.045 local terms energy: -93.673116 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -27.760 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: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -320.022056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.022056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.402474 (E_RNA) where: Base-Base interactions energy: -217.230 where: short stacking energy: -98.458 Base-Backbone interact. energy: -0.236 local terms energy: -102.936467 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -29.309 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -384.014428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.014428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.271866 (E_RNA) where: Base-Base interactions energy: -253.884 where: short stacking energy: -103.764 Base-Backbone interact. energy: -0.020 local terms energy: -130.367861 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -33.430 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: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -385.562085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.562085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.819713 (E_RNA) where: Base-Base interactions energy: -264.238 where: short stacking energy: -124.124 Base-Backbone interact. energy: -0.207 local terms energy: -121.374646 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -374.310433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.310433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.616158 (E_RNA) where: Base-Base interactions energy: -252.649 where: short stacking energy: -115.986 Base-Backbone interact. energy: -0.759 local terms energy: -121.208498 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -33.611 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: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -366.256988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.256988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.316762 (E_RNA) where: Base-Base interactions energy: -247.745 where: short stacking energy: -111.661 Base-Backbone interact. energy: -0.943 local terms energy: -117.629406 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -36.125 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: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -359.305995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.305995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.516181 (E_RNA) where: Base-Base interactions energy: -241.543 where: short stacking energy: -113.009 Base-Backbone interact. energy: -0.006 local terms energy: -117.967482 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -35.899 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: 311 Temperature: 1.150000 Total energy: -353.870438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.870438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.520824 (E_RNA) where: Base-Base interactions energy: -248.084 where: short stacking energy: -110.493 Base-Backbone interact. energy: -0.043 local terms energy: -106.393272 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -8.181 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -36.203 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: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -346.972786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.972786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.081614 (E_RNA) where: Base-Base interactions energy: -233.707 where: short stacking energy: -101.442 Base-Backbone interact. energy: -0.240 local terms energy: -113.134309 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -33.440 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: 311 Temperature: 1.250000 Total energy: -333.914579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.914579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.051588 (E_RNA) where: Base-Base interactions energy: -221.021 where: short stacking energy: -96.530 Base-Backbone interact. energy: -0.061 local terms energy: -112.969889 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -30.244 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -335.325945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.325945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.488924 (E_RNA) where: Base-Base interactions energy: -233.665 where: short stacking energy: -109.411 Base-Backbone interact. energy: -0.015 local terms energy: -101.808061 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -30.994 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: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -314.256696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.256696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.436997 (E_RNA) where: Base-Base interactions energy: -218.265 where: short stacking energy: -93.428 Base-Backbone interact. energy: -0.363 local terms energy: -95.809592 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -22.300 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: 312 Temperature: 0.900000 Total energy: -393.496443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.496443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.848583 (E_RNA) where: Base-Base interactions energy: -271.668 where: short stacking energy: -121.427 Base-Backbone interact. energy: -0.002 local terms energy: -122.178270 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -388.678659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.678659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.762325 (E_RNA) where: Base-Base interactions energy: -261.583 where: short stacking energy: -117.540 Base-Backbone interact. energy: -0.211 local terms energy: -126.968568 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -366.774555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.774555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.021346 (E_RNA) where: Base-Base interactions energy: -246.898 where: short stacking energy: -111.243 Base-Backbone interact. energy: -0.159 local terms energy: -119.963876 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -34.222 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: 312 Temperature: 1.050000 Total energy: -369.809104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.809104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.810247 (E_RNA) where: Base-Base interactions energy: -247.736 where: short stacking energy: -112.496 Base-Backbone interact. energy: -0.060 local terms energy: -122.014211 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -32.465 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: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -360.244031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.244031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.333886 (E_RNA) where: Base-Base interactions energy: -246.184 where: short stacking energy: -113.965 Base-Backbone interact. energy: -0.167 local terms energy: -113.982344 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -32.159 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: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -350.123069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.123069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.293610 (E_RNA) where: Base-Base interactions energy: -245.221 where: short stacking energy: -109.711 Base-Backbone interact. energy: -0.054 local terms energy: -105.019153 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -29.513 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -345.334351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.334351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.717722 (E_RNA) where: Base-Base interactions energy: -229.429 where: short stacking energy: -99.810 Base-Backbone interact. energy: -0.004 local terms energy: -116.284536 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -34.525 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: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -345.023372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.023372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.161618 (E_RNA) where: Base-Base interactions energy: -231.696 where: short stacking energy: -103.873 Base-Backbone interact. energy: -0.511 local terms energy: -112.954707 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -32.134 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -330.472552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.472552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.024738 (E_RNA) where: Base-Base interactions energy: -227.594 where: short stacking energy: -94.636 Base-Backbone interact. energy: 0.218 local terms energy: -103.648601 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -30.637 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: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -331.100451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.100451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.263714 (E_RNA) where: Base-Base interactions energy: -222.911 where: short stacking energy: -104.543 Base-Backbone interact. energy: -0.703 local terms energy: -107.649553 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -390.092658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.092658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.349194 (E_RNA) where: Base-Base interactions energy: -259.332 where: short stacking energy: -119.437 Base-Backbone interact. energy: -0.918 local terms energy: -130.098923 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -39.368 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: 313 Temperature: 0.950000 Total energy: -388.647872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.647872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.867124 (E_RNA) where: Base-Base interactions energy: -261.522 where: short stacking energy: -115.928 Base-Backbone interact. energy: -0.011 local terms energy: -127.333488 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -37.118 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: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -373.797469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.797469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.874268 (E_RNA) where: Base-Base interactions energy: -252.702 where: short stacking energy: -115.491 Base-Backbone interact. energy: -0.037 local terms energy: -121.135267 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -32.083 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -375.391705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.391705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.078458 (E_RNA) where: Base-Base interactions energy: -255.196 where: short stacking energy: -108.572 Base-Backbone interact. energy: -0.103 local terms energy: -120.779518 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -34.812 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: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -356.736018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.736018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.855593 (E_RNA) where: Base-Base interactions energy: -250.579 where: short stacking energy: -108.650 Base-Backbone interact. energy: -0.381 local terms energy: -105.895705 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -29.423 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -350.208535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.208535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.376031 (E_RNA) where: Base-Base interactions energy: -234.248 where: short stacking energy: -108.013 Base-Backbone interact. energy: 0.337 local terms energy: -116.465406 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -346.866751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.866751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.349887 (E_RNA) where: Base-Base interactions energy: -233.341 where: short stacking energy: -107.519 Base-Backbone interact. energy: -0.112 local terms energy: -113.897151 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -34.602 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -341.377442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.377442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.532644 (E_RNA) where: Base-Base interactions energy: -235.903 where: short stacking energy: -98.100 Base-Backbone interact. energy: -0.196 local terms energy: -105.433200 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -28.787 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: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -338.336315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.336315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.532581 (E_RNA) where: Base-Base interactions energy: -228.407 where: short stacking energy: -96.642 Base-Backbone interact. energy: -0.186 local terms energy: -109.939433 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -31.073 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: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -336.385978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.385978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.950018 (E_RNA) where: Base-Base interactions energy: -228.613 where: short stacking energy: -98.566 Base-Backbone interact. energy: -0.185 local terms energy: -108.152595 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -30.361 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -397.070185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.070185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.490553 (E_RNA) where: Base-Base interactions energy: -263.124 where: short stacking energy: -120.850 Base-Backbone interact. energy: -0.017 local terms energy: -134.350035 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -39.132 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: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -389.262023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.262023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.450361 (E_RNA) where: Base-Base interactions energy: -261.108 where: short stacking energy: -121.988 Base-Backbone interact. energy: -0.664 local terms energy: -127.678266 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -35.737 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: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -377.800543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.800543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.076646 (E_RNA) where: Base-Base interactions energy: -257.251 where: short stacking energy: -115.521 Base-Backbone interact. energy: -0.040 local terms energy: -120.786484 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -35.139 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -370.014770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.014770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.189573 (E_RNA) where: Base-Base interactions energy: -257.815 where: short stacking energy: -109.569 Base-Backbone interact. energy: -0.266 local terms energy: -112.108074 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -33.943 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: 314 Temperature: 1.100000 Total energy: -375.279800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.279800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.643467 (E_RNA) where: Base-Base interactions energy: -265.917 where: short stacking energy: -117.249 Base-Backbone interact. energy: 0.194 local terms energy: -109.920314 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -32.457 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: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -348.612036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.612036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.691623 (E_RNA) where: Base-Base interactions energy: -242.054 where: short stacking energy: -105.819 Base-Backbone interact. energy: -0.175 local terms energy: -106.462367 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -30.104 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: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -347.593963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.593963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.223382 (E_RNA) where: Base-Base interactions energy: -241.076 where: short stacking energy: -99.639 Base-Backbone interact. energy: -0.841 local terms energy: -106.306428 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -34.631 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: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -344.970265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.970265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.194896 (E_RNA) where: Base-Base interactions energy: -244.127 where: short stacking energy: -99.107 Base-Backbone interact. energy: 2.771 local terms energy: -103.839398 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -30.698 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: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -332.314440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.314440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.874987 (E_RNA) where: Base-Base interactions energy: -231.270 where: short stacking energy: -96.418 Base-Backbone interact. energy: -0.050 local terms energy: -101.555441 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -31.632 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -314.883706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.883706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.624021 (E_RNA) where: Base-Base interactions energy: -208.122 where: short stacking energy: -89.588 Base-Backbone interact. energy: -0.087 local terms energy: -107.414704 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -25.540 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -397.960007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.960007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.988402 (E_RNA) where: Base-Base interactions energy: -267.811 where: short stacking energy: -119.855 Base-Backbone interact. energy: -0.029 local terms energy: -130.148079 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -36.265 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: 315 Temperature: 0.950000 Total energy: -383.699405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.699405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.776202 (E_RNA) where: Base-Base interactions energy: -254.706 where: short stacking energy: -120.656 Base-Backbone interact. energy: -0.039 local terms energy: -129.030754 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -38.075 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: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -378.921319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.921319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.042425 (E_RNA) where: Base-Base interactions energy: -253.319 where: short stacking energy: -110.626 Base-Backbone interact. energy: -0.009 local terms energy: -125.714191 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -373.366898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.366898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.647994 (E_RNA) where: Base-Base interactions energy: -259.592 where: short stacking energy: -113.406 Base-Backbone interact. energy: -0.588 local terms energy: -113.468158 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -31.968 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: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -367.181360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.181360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.307213 (E_RNA) where: Base-Base interactions energy: -244.919 where: short stacking energy: -102.869 Base-Backbone interact. energy: -1.187 local terms energy: -121.201409 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -33.628 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: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -340.322969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.322969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.419844 (E_RNA) where: Base-Base interactions energy: -229.734 where: short stacking energy: -94.861 Base-Backbone interact. energy: -0.159 local terms energy: -110.526588 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -31.903 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: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -349.613701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.613701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.044478 (E_RNA) where: Base-Base interactions energy: -235.318 where: short stacking energy: -99.953 Base-Backbone interact. energy: -0.257 local terms energy: -114.469738 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -30.492 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: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -344.808419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.808419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.094452 (E_RNA) where: Base-Base interactions energy: -235.755 where: short stacking energy: -106.606 Base-Backbone interact. energy: -0.001 local terms energy: -109.338760 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -31.601 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: 315 Temperature: 1.300000 Total energy: -326.969618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.969618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.758679 (E_RNA) where: Base-Base interactions energy: -221.675 where: short stacking energy: -87.915 Base-Backbone interact. energy: -0.258 local terms energy: -105.825741 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -26.539 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -326.479661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.479661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.589973 (E_RNA) where: Base-Base interactions energy: -231.263 where: short stacking energy: -96.286 Base-Backbone interact. energy: -0.046 local terms energy: -95.281121 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -5.569 tors. eta vs tors. theta energy: -33.194 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: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -389.366063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.366063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.789048 (E_RNA) where: Base-Base interactions energy: -261.067 where: short stacking energy: -124.259 Base-Backbone interact. energy: -0.240 local terms energy: -128.481561 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -378.752917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.752917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.862905 (E_RNA) where: Base-Base interactions energy: -252.167 where: short stacking energy: -116.793 Base-Backbone interact. energy: -0.620 local terms energy: -126.075640 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -36.265 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: 316 Temperature: 1.000000 Total energy: -378.376200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.376200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.478974 (E_RNA) where: Base-Base interactions energy: -271.922 where: short stacking energy: -110.922 Base-Backbone interact. energy: -0.623 local terms energy: -105.934761 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -29.935 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: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -374.976149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.976149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.018074 (E_RNA) where: Base-Base interactions energy: -251.888 where: short stacking energy: -103.813 Base-Backbone interact. energy: -0.339 local terms energy: -122.790935 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -362.753450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.753450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.088182 (E_RNA) where: Base-Base interactions energy: -240.528 where: short stacking energy: -104.923 Base-Backbone interact. energy: -0.052 local terms energy: -122.509023 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -373.585769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.585769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.769438 (E_RNA) where: Base-Base interactions energy: -253.323 where: short stacking energy: -116.895 Base-Backbone interact. energy: -0.041 local terms energy: -120.405471 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -36.105 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: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -347.516334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.516334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.628019 (E_RNA) where: Base-Base interactions energy: -232.599 where: short stacking energy: -99.207 Base-Backbone interact. energy: -0.603 local terms energy: -114.425933 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -28.393 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: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -341.184795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.184795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.326968 (E_RNA) where: Base-Base interactions energy: -235.276 where: short stacking energy: -101.879 Base-Backbone interact. energy: 0.066 local terms energy: -106.117048 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -32.482 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: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -336.465242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.465242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.613360 (E_RNA) where: Base-Base interactions energy: -238.639 where: short stacking energy: -105.003 Base-Backbone interact. energy: -0.296 local terms energy: -97.678517 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -317.916695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.916695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.697145 (E_RNA) where: Base-Base interactions energy: -215.746 where: short stacking energy: -91.755 Base-Backbone interact. energy: -0.025 local terms energy: -102.926181 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -29.978 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -393.801219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.801219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.902811 (E_RNA) where: Base-Base interactions energy: -269.776 where: short stacking energy: -126.106 Base-Backbone interact. energy: -0.631 local terms energy: -123.496188 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -33.863 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: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -390.043854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.043854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.487670 (E_RNA) where: Base-Base interactions energy: -268.909 where: short stacking energy: -123.004 Base-Backbone interact. energy: -0.007 local terms energy: -121.571989 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -382.691035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.691035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.773603 (E_RNA) where: Base-Base interactions energy: -257.467 where: short stacking energy: -117.407 Base-Backbone interact. energy: -0.101 local terms energy: -125.206045 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -370.774016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.774016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.072688 (E_RNA) where: Base-Base interactions energy: -259.044 where: short stacking energy: -115.998 Base-Backbone interact. energy: -0.012 local terms energy: -112.016802 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -29.478 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -367.331675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.331675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.738073 (E_RNA) where: Base-Base interactions energy: -249.783 where: short stacking energy: -109.230 Base-Backbone interact. energy: -0.071 local terms energy: -117.884576 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -31.423 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: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -366.285382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.285382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.547330 (E_RNA) where: Base-Base interactions energy: -237.905 where: short stacking energy: -118.800 Base-Backbone interact. energy: -0.046 local terms energy: -128.596311 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -36.379 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: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -334.261503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.261503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.611725 (E_RNA) where: Base-Base interactions energy: -230.624 where: short stacking energy: -104.361 Base-Backbone interact. energy: -0.127 local terms energy: -103.861072 where: bonds (distance) C4'-P energy: -8.995 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -33.448 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: 317 Temperature: 1.250000 Total energy: -343.658695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.658695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.214823 (E_RNA) where: Base-Base interactions energy: -241.695 where: short stacking energy: -102.396 Base-Backbone interact. energy: -0.481 local terms energy: -102.038218 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -30.295 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: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -343.987219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.987219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.122418 (E_RNA) where: Base-Base interactions energy: -240.489 where: short stacking energy: -111.647 Base-Backbone interact. energy: -0.046 local terms energy: -103.586993 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -281.811836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.811836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.337823 (E_RNA) where: Base-Base interactions energy: -196.125 where: short stacking energy: -86.591 Base-Backbone interact. energy: 0.387 local terms energy: -91.599492 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 5.526 (S_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: -393.736690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.736690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.887119 (E_RNA) where: Base-Base interactions energy: -263.462 where: short stacking energy: -117.837 Base-Backbone interact. energy: -0.026 local terms energy: -130.399650 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -37.739 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: 318 Temperature: 0.950000 Total energy: -380.893921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.893921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.158301 (E_RNA) where: Base-Base interactions energy: -251.111 where: short stacking energy: -105.791 Base-Backbone interact. energy: -0.240 local terms energy: -129.807858 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -381.236316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.236316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.290403 (E_RNA) where: Base-Base interactions energy: -262.645 where: short stacking energy: -121.072 Base-Backbone interact. energy: -0.590 local terms energy: -118.055160 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -34.651 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: 318 Temperature: 1.050000 Total energy: -367.781478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.781478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.847867 (E_RNA) where: Base-Base interactions energy: -240.951 where: short stacking energy: -109.636 Base-Backbone interact. energy: -0.135 local terms energy: -126.762271 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -34.490 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: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -370.087839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.087839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.234949 (E_RNA) where: Base-Base interactions energy: -257.479 where: short stacking energy: -115.597 Base-Backbone interact. energy: 1.306 local terms energy: -114.062365 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -32.923 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: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -344.871844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.871844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.180075 (E_RNA) where: Base-Base interactions energy: -227.672 where: short stacking energy: -101.777 Base-Backbone interact. energy: -0.022 local terms energy: -117.485440 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -323.196855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.196855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.456920 (E_RNA) where: Base-Base interactions energy: -223.467 where: short stacking energy: -98.566 Base-Backbone interact. energy: 0.446 local terms energy: -100.436133 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -27.757 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -341.958237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.958237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.244484 (E_RNA) where: Base-Base interactions energy: -236.849 where: short stacking energy: -111.744 Base-Backbone interact. energy: -0.405 local terms energy: -104.991303 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -34.244 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: 318 Temperature: 1.300000 Total energy: -315.014028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.014028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.310092 (E_RNA) where: Base-Base interactions energy: -222.535 where: short stacking energy: -97.045 Base-Backbone interact. energy: -0.020 local terms energy: -92.755532 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -29.390 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: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -288.499780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.499780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.869497 (E_RNA) where: Base-Base interactions energy: -200.437 where: short stacking energy: -86.738 Base-Backbone interact. energy: 1.049 local terms energy: -91.482010 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -23.884 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -398.702117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.702117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.893617 (E_RNA) where: Base-Base interactions energy: -271.289 where: short stacking energy: -125.216 Base-Backbone interact. energy: -1.121 local terms energy: -126.483309 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -37.745 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: 319 Temperature: 0.950000 Total energy: -387.206106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.206106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.343446 (E_RNA) where: Base-Base interactions energy: -263.872 where: short stacking energy: -118.068 Base-Backbone interact. energy: -0.015 local terms energy: -123.456816 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -375.354154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.354154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.628871 (E_RNA) where: Base-Base interactions energy: -254.603 where: short stacking energy: -113.682 Base-Backbone interact. energy: -0.607 local terms energy: -120.418546 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -385.542561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.542561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.879552 (E_RNA) where: Base-Base interactions energy: -267.536 where: short stacking energy: -114.744 Base-Backbone interact. energy: -0.018 local terms energy: -118.325878 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -33.597 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -365.230868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.230868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.362819 (E_RNA) where: Base-Base interactions energy: -254.551 where: short stacking energy: -114.570 Base-Backbone interact. energy: 0.605 local terms energy: -111.416826 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -32.017 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -350.679374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.679374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.925278 (E_RNA) where: Base-Base interactions energy: -235.009 where: short stacking energy: -99.496 Base-Backbone interact. energy: 1.079 local terms energy: -116.994827 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -29.786 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -343.769463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.769463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.976390 (E_RNA) where: Base-Base interactions energy: -233.829 where: short stacking energy: -98.512 Base-Backbone interact. energy: -0.003 local terms energy: -110.144439 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -30.197 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: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -341.489048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.489048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.095961 (E_RNA) where: Base-Base interactions energy: -222.975 where: short stacking energy: -99.509 Base-Backbone interact. energy: -0.426 local terms energy: -118.694634 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -340.285676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.285676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.903181 (E_RNA) where: Base-Base interactions energy: -235.123 where: short stacking energy: -102.439 Base-Backbone interact. energy: -0.305 local terms energy: -105.475852 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -325.754174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.754174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.959146 (E_RNA) where: Base-Base interactions energy: -220.733 where: short stacking energy: -95.006 Base-Backbone interact. energy: -0.232 local terms energy: -104.994237 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -30.665 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -388.867412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.867412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.916589 (E_RNA) where: Base-Base interactions energy: -264.153 where: short stacking energy: -118.179 Base-Backbone interact. energy: -0.005 local terms energy: -124.758332 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -391.599495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.599495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.726409 (E_RNA) where: Base-Base interactions energy: -266.975 where: short stacking energy: -122.182 Base-Backbone interact. energy: -0.689 local terms energy: -124.062087 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -36.674 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: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -378.622243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.622243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.744220 (E_RNA) where: Base-Base interactions energy: -259.814 where: short stacking energy: -117.837 Base-Backbone interact. energy: -0.577 local terms energy: -118.353048 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -36.030 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: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -370.306119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.306119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.659377 (E_RNA) where: Base-Base interactions energy: -249.586 where: short stacking energy: -111.493 Base-Backbone interact. energy: -0.005 local terms energy: -121.068623 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -359.474975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.474975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.643194 (E_RNA) where: Base-Base interactions energy: -234.076 where: short stacking energy: -102.864 Base-Backbone interact. energy: -0.311 local terms energy: -125.256963 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -368.492745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.492745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.813605 (E_RNA) where: Base-Base interactions energy: -256.200 where: short stacking energy: -119.666 Base-Backbone interact. energy: -0.480 local terms energy: -112.133667 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -360.424504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.424504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.636631 (E_RNA) where: Base-Base interactions energy: -245.306 where: short stacking energy: -98.381 Base-Backbone interact. energy: -0.596 local terms energy: -114.735015 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -30.023 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: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -333.490146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.490146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.645876 (E_RNA) where: Base-Base interactions energy: -231.762 where: short stacking energy: -100.011 Base-Backbone interact. energy: -0.376 local terms energy: -101.507760 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -11.934 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -28.954 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: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -333.137630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.137630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.658003 (E_RNA) where: Base-Base interactions energy: -228.024 where: short stacking energy: -101.271 Base-Backbone interact. energy: -0.015 local terms energy: -105.618821 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -28.327 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -317.412612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.412612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.582148 (E_RNA) where: Base-Base interactions energy: -225.056 where: short stacking energy: -93.243 Base-Backbone interact. energy: -0.126 local terms energy: -92.399701 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -29.736 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: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -390.481847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.481847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.777722 (E_RNA) where: Base-Base interactions energy: -266.139 where: short stacking energy: -120.232 Base-Backbone interact. energy: -0.002 local terms energy: -124.636329 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -38.518 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: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -380.041847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.041847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.206301 (E_RNA) where: Base-Base interactions energy: -260.161 where: short stacking energy: -119.108 Base-Backbone interact. energy: -0.377 local terms energy: -119.668871 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -36.640 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: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -378.589611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.589611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.673973 (E_RNA) where: Base-Base interactions energy: -253.412 where: short stacking energy: -112.032 Base-Backbone interact. energy: -0.258 local terms energy: -125.004614 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -35.829 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: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -366.158607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.158607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.722696 (E_RNA) where: Base-Base interactions energy: -251.430 where: short stacking energy: -114.784 Base-Backbone interact. energy: -0.797 local terms energy: -114.495421 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -33.480 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: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -365.176123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.176123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.304423 (E_RNA) where: Base-Base interactions energy: -249.793 where: short stacking energy: -106.482 Base-Backbone interact. energy: -0.093 local terms energy: -115.417829 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -33.358 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -359.060237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.060237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.173971 (E_RNA) where: Base-Base interactions energy: -247.630 where: short stacking energy: -109.782 Base-Backbone interact. energy: -0.003 local terms energy: -111.541521 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -354.071042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.071042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.378450 (E_RNA) where: Base-Base interactions energy: -244.015 where: short stacking energy: -111.445 Base-Backbone interact. energy: -0.651 local terms energy: -109.711991 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -31.499 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: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -339.815344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.815344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.942077 (E_RNA) where: Base-Base interactions energy: -233.664 where: short stacking energy: -108.238 Base-Backbone interact. energy: -0.561 local terms energy: -105.717169 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -31.151 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -320.804859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.804859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.174655 (E_RNA) where: Base-Base interactions energy: -227.017 where: short stacking energy: -99.193 Base-Backbone interact. energy: -0.034 local terms energy: -94.122997 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -26.190 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: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -299.262400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.262400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.779684 (E_RNA) where: Base-Base interactions energy: -205.210 where: short stacking energy: -90.306 Base-Backbone interact. energy: -0.065 local terms energy: -95.505016 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -11.950 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -28.279 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -393.961419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.961419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.124162 (E_RNA) where: Base-Base interactions energy: -275.448 where: short stacking energy: -118.603 Base-Backbone interact. energy: -1.628 local terms energy: -117.047863 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -37.457 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: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -383.932941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.932941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.167195 (E_RNA) where: Base-Base interactions energy: -259.465 where: short stacking energy: -119.567 Base-Backbone interact. energy: -0.000 local terms energy: -124.701723 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -371.281210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.281210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.508716 (E_RNA) where: Base-Base interactions energy: -254.520 where: short stacking energy: -111.282 Base-Backbone interact. energy: -0.010 local terms energy: -116.978726 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -31.858 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -366.784485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.784485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.813385 (E_RNA) where: Base-Base interactions energy: -252.863 where: short stacking energy: -111.168 Base-Backbone interact. energy: -0.074 local terms energy: -113.875902 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -365.279788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.279788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.592670 (E_RNA) where: Base-Base interactions energy: -253.279 where: short stacking energy: -113.636 Base-Backbone interact. energy: -0.002 local terms energy: -112.311924 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -34.489 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -352.163274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.163274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.614681 (E_RNA) where: Base-Base interactions energy: -243.292 where: short stacking energy: -114.890 Base-Backbone interact. energy: -0.232 local terms energy: -109.091130 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -367.138722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.138722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.562249 (E_RNA) where: Base-Base interactions energy: -248.860 where: short stacking energy: -115.376 Base-Backbone interact. energy: -0.052 local terms energy: -118.650056 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -340.343061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.343061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.660080 (E_RNA) where: Base-Base interactions energy: -237.249 where: short stacking energy: -106.662 Base-Backbone interact. energy: -1.067 local terms energy: -102.344804 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -12.622 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -32.038 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: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -291.329954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.329954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.075226 (E_RNA) where: Base-Base interactions energy: -194.405 where: short stacking energy: -84.296 Base-Backbone interact. energy: 0.992 local terms energy: -99.662134 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -24.177 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -330.184124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.184124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.879159 (E_RNA) where: Base-Base interactions energy: -222.585 where: short stacking energy: -93.745 Base-Backbone interact. energy: -0.218 local terms energy: -108.076385 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -30.379 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: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -394.152515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.152515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.279825 (E_RNA) where: Base-Base interactions energy: -269.664 where: short stacking energy: -124.981 Base-Backbone interact. energy: -0.541 local terms energy: -124.074802 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -388.436771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.436771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.586957 (E_RNA) where: Base-Base interactions energy: -265.530 where: short stacking energy: -124.043 Base-Backbone interact. energy: 0.818 local terms energy: -123.874569 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -370.593594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.593594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.681380 (E_RNA) where: Base-Base interactions energy: -251.912 where: short stacking energy: -110.283 Base-Backbone interact. energy: -0.848 local terms energy: -117.921895 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -33.503 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: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -382.578633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.578633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.811086 (E_RNA) where: Base-Base interactions energy: -257.922 where: short stacking energy: -123.732 Base-Backbone interact. energy: -0.572 local terms energy: -124.317020 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -368.910278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.910278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.062000 (E_RNA) where: Base-Base interactions energy: -254.120 where: short stacking energy: -119.157 Base-Backbone interact. energy: -0.101 local terms energy: -114.840842 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -35.190 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: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -356.335977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.335977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.587083 (E_RNA) where: Base-Base interactions energy: -239.766 where: short stacking energy: -112.364 Base-Backbone interact. energy: -0.095 local terms energy: -116.726882 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -341.055252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.055252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.153558 (E_RNA) where: Base-Base interactions energy: -223.645 where: short stacking energy: -96.312 Base-Backbone interact. energy: -0.224 local terms energy: -117.285070 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -27.547 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: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -304.110926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.110926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.900296 (E_RNA) where: Base-Base interactions energy: -206.972 where: short stacking energy: -81.608 Base-Backbone interact. energy: -0.798 local terms energy: -99.130501 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -22.917 Dist. restrs. and SS energy: 2.789 (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: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -327.161575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.161575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.233779 (E_RNA) where: Base-Base interactions energy: -219.667 where: short stacking energy: -94.187 Base-Backbone interact. energy: -0.134 local terms energy: -108.432488 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -28.366 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -311.434954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.434954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.781279 (E_RNA) where: Base-Base interactions energy: -209.358 where: short stacking energy: -95.384 Base-Backbone interact. energy: -0.177 local terms energy: -102.245938 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -27.299 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: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -386.423166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.423166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.510037 (E_RNA) where: Base-Base interactions energy: -260.365 where: short stacking energy: -114.367 Base-Backbone interact. energy: -1.733 local terms energy: -124.412812 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -389.759964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.759964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.880476 (E_RNA) where: Base-Base interactions energy: -259.693 where: short stacking energy: -116.616 Base-Backbone interact. energy: -0.030 local terms energy: -130.158141 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -38.263 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: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -382.125957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.125957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.258189 (E_RNA) where: Base-Base interactions energy: -259.536 where: short stacking energy: -116.961 Base-Backbone interact. energy: -0.220 local terms energy: -122.502099 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -39.132 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: 324 Temperature: 1.050000 Total energy: -361.455966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.455966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.553171 (E_RNA) where: Base-Base interactions energy: -247.849 where: short stacking energy: -105.955 Base-Backbone interact. energy: -0.322 local terms energy: -113.381856 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -352.584463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.584463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.698568 (E_RNA) where: Base-Base interactions energy: -246.712 where: short stacking energy: -111.187 Base-Backbone interact. energy: -0.003 local terms energy: -105.983579 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -33.411 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: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -351.316623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.316623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.310262 (E_RNA) where: Base-Base interactions energy: -237.068 where: short stacking energy: -108.517 Base-Backbone interact. energy: -0.001 local terms energy: -115.241474 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -344.854370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.854370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.056577 (E_RNA) where: Base-Base interactions energy: -240.060 where: short stacking energy: -107.201 Base-Backbone interact. energy: -0.167 local terms energy: -104.829531 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -35.201 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: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -296.035585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.035585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.364741 (E_RNA) where: Base-Base interactions energy: -202.662 where: short stacking energy: -86.122 Base-Backbone interact. energy: -0.126 local terms energy: -94.576894 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -19.405 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: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -321.492488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.492488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.077874 (E_RNA) where: Base-Base interactions energy: -213.248 where: short stacking energy: -92.645 Base-Backbone interact. energy: -0.005 local terms energy: -108.824746 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -32.704 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: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -326.293037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.293037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.072089 (E_RNA) where: Base-Base interactions energy: -225.814 where: short stacking energy: -107.236 Base-Backbone interact. energy: 1.834 local terms energy: -103.092052 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -33.090 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: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -397.967896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.967896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.114982 (E_RNA) where: Base-Base interactions energy: -276.056 where: short stacking energy: -128.322 Base-Backbone interact. energy: -0.040 local terms energy: -122.019525 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -389.670787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.670787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.714137 (E_RNA) where: Base-Base interactions energy: -258.639 where: short stacking energy: -118.758 Base-Backbone interact. energy: -0.045 local terms energy: -131.029875 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -40.555 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: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -382.331192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.331192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.371618 (E_RNA) where: Base-Base interactions energy: -261.972 where: short stacking energy: -117.607 Base-Backbone interact. energy: 2.751 local terms energy: -123.150617 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -32.937 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -372.880782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.880782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.249382 (E_RNA) where: Base-Base interactions energy: -247.100 where: short stacking energy: -115.704 Base-Backbone interact. energy: -0.817 local terms energy: -125.332945 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -357.422293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.422293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.667725 (E_RNA) where: Base-Base interactions energy: -246.637 where: short stacking energy: -108.744 Base-Backbone interact. energy: -0.699 local terms energy: -110.331290 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -352.580132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.580132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.775827 (E_RNA) where: Base-Base interactions energy: -249.688 where: short stacking energy: -100.087 Base-Backbone interact. energy: -0.058 local terms energy: -103.029523 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -29.578 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -342.602811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.602811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.998620 (E_RNA) where: Base-Base interactions energy: -232.257 where: short stacking energy: -104.802 Base-Backbone interact. energy: -0.004 local terms energy: -110.737909 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -345.508119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.508119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.664782 (E_RNA) where: Base-Base interactions energy: -232.622 where: short stacking energy: -92.943 Base-Backbone interact. energy: -0.215 local terms energy: -112.827529 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -28.783 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -316.856550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.856550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.464326 (E_RNA) where: Base-Base interactions energy: -220.048 where: short stacking energy: -97.819 Base-Backbone interact. energy: -0.272 local terms energy: -97.143893 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -28.968 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -331.439763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.439763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.242720 (E_RNA) where: Base-Base interactions energy: -227.939 where: short stacking energy: -94.170 Base-Backbone interact. energy: -0.350 local terms energy: -103.953027 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -32.412 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: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -390.443596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.443596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.526113 (E_RNA) where: Base-Base interactions energy: -268.034 where: short stacking energy: -124.298 Base-Backbone interact. energy: -0.215 local terms energy: -122.277940 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -38.025 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: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -380.022500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.022500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.144256 (E_RNA) where: Base-Base interactions energy: -261.784 where: short stacking energy: -120.239 Base-Backbone interact. energy: -0.031 local terms energy: -118.328634 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -370.471005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.471005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.497809 (E_RNA) where: Base-Base interactions energy: -255.673 where: short stacking energy: -114.403 Base-Backbone interact. energy: -0.007 local terms energy: -114.817207 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -31.886 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -378.844313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.844313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.014066 (E_RNA) where: Base-Base interactions energy: -256.635 where: short stacking energy: -110.340 Base-Backbone interact. energy: -0.004 local terms energy: -122.374638 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -373.002641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.002641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.386502 (E_RNA) where: Base-Base interactions energy: -256.522 where: short stacking energy: -118.350 Base-Backbone interact. energy: -0.636 local terms energy: -116.227611 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -353.824051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.824051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.255240 (E_RNA) where: Base-Base interactions energy: -253.368 where: short stacking energy: -109.634 Base-Backbone interact. energy: -0.012 local terms energy: -100.875479 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -352.262956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.262956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.456559 (E_RNA) where: Base-Base interactions energy: -245.957 where: short stacking energy: -107.408 Base-Backbone interact. energy: -0.011 local terms energy: -106.488565 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -30.210 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: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -348.253480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.253480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.294119 (E_RNA) where: Base-Base interactions energy: -240.467 where: short stacking energy: -103.789 Base-Backbone interact. energy: -0.046 local terms energy: -107.781512 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -32.232 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -331.968335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.968335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.032563 (E_RNA) where: Base-Base interactions energy: -224.361 where: short stacking energy: -98.287 Base-Backbone interact. energy: 0.491 local terms energy: -108.163138 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -11.792 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -30.942 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: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -329.820078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.820078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.950179 (E_RNA) where: Base-Base interactions energy: -218.290 where: short stacking energy: -92.386 Base-Backbone interact. energy: -0.010 local terms energy: -111.650090 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -388.459460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.459460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.543875 (E_RNA) where: Base-Base interactions energy: -262.714 where: short stacking energy: -117.350 Base-Backbone interact. energy: -0.007 local terms energy: -125.822272 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -38.240 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: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -390.227980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.227980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.284261 (E_RNA) where: Base-Base interactions energy: -265.252 where: short stacking energy: -124.436 Base-Backbone interact. energy: -0.368 local terms energy: -124.664796 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -37.922 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: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -376.869931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.869931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.024333 (E_RNA) where: Base-Base interactions energy: -253.219 where: short stacking energy: -121.838 Base-Backbone interact. energy: -0.017 local terms energy: -123.787968 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -367.839544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.839544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.087764 (E_RNA) where: Base-Base interactions energy: -251.612 where: short stacking energy: -112.377 Base-Backbone interact. energy: -0.090 local terms energy: -116.385912 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -36.687 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: 327 Temperature: 1.100000 Total energy: -364.910604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.910604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.646160 (E_RNA) where: Base-Base interactions energy: -243.834 where: short stacking energy: -114.476 Base-Backbone interact. energy: -0.158 local terms energy: -121.654063 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -31.485 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -350.407718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.407718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.893922 (E_RNA) where: Base-Base interactions energy: -232.445 where: short stacking energy: -106.095 Base-Backbone interact. energy: -0.470 local terms energy: -117.978771 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -35.625 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: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -340.488630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.488630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.539467 (E_RNA) where: Base-Base interactions energy: -227.750 where: short stacking energy: -101.650 Base-Backbone interact. energy: 0.288 local terms energy: -113.077486 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -28.106 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: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -332.141647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.141647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.766405 (E_RNA) where: Base-Base interactions energy: -229.304 where: short stacking energy: -99.397 Base-Backbone interact. energy: -0.009 local terms energy: -103.452584 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -29.486 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -325.108358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.108358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.225146 (E_RNA) where: Base-Base interactions energy: -233.343 where: short stacking energy: -96.724 Base-Backbone interact. energy: -0.254 local terms energy: -91.628752 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -5.103 tors. eta vs tors. theta energy: -26.947 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -325.740724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.740724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.225032 (E_RNA) where: Base-Base interactions energy: -217.352 where: short stacking energy: -89.556 Base-Backbone interact. energy: -0.048 local terms energy: -108.824979 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -388.192205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.192205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.548531 (E_RNA) where: Base-Base interactions energy: -257.656 where: short stacking energy: -121.024 Base-Backbone interact. energy: -0.008 local terms energy: -130.884455 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -382.555160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.555160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.562937 (E_RNA) where: Base-Base interactions energy: -266.512 where: short stacking energy: -115.592 Base-Backbone interact. energy: -0.002 local terms energy: -116.048190 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -373.711930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.711930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.939147 (E_RNA) where: Base-Base interactions energy: -258.274 where: short stacking energy: -112.205 Base-Backbone interact. energy: -0.121 local terms energy: -115.543995 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -361.790513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.790513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.002972 (E_RNA) where: Base-Base interactions energy: -249.901 where: short stacking energy: -111.878 Base-Backbone interact. energy: -0.015 local terms energy: -112.087653 where: bonds (distance) C4'-P energy: -11.373 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -359.015451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.015451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.194364 (E_RNA) where: Base-Base interactions energy: -244.603 where: short stacking energy: -108.094 Base-Backbone interact. energy: -0.158 local terms energy: -114.433710 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -30.301 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: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -362.540887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.540887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.298565 (E_RNA) where: Base-Base interactions energy: -243.489 where: short stacking energy: -105.225 Base-Backbone interact. energy: -0.253 local terms energy: -119.557362 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -32.181 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: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -350.070067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.070067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.418512 (E_RNA) where: Base-Base interactions energy: -242.018 where: short stacking energy: -104.844 Base-Backbone interact. energy: -0.242 local terms energy: -108.158249 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -36.045 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: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -334.239219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.239219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.403901 (E_RNA) where: Base-Base interactions energy: -232.577 where: short stacking energy: -100.736 Base-Backbone interact. energy: -0.285 local terms energy: -101.541922 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -31.047 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -332.360519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.360519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.053692 (E_RNA) where: Base-Base interactions energy: -232.058 where: short stacking energy: -101.467 Base-Backbone interact. energy: -0.097 local terms energy: -100.898883 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -29.987 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -324.908914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.908914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.143652 (E_RNA) where: Base-Base interactions energy: -220.216 where: short stacking energy: -93.155 Base-Backbone interact. energy: -0.009 local terms energy: -104.918238 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -385.324351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.324351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.463039 (E_RNA) where: Base-Base interactions energy: -267.344 where: short stacking energy: -118.681 Base-Backbone interact. energy: -0.028 local terms energy: -118.091845 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -388.347045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.347045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.453882 (E_RNA) where: Base-Base interactions energy: -260.602 where: short stacking energy: -118.686 Base-Backbone interact. energy: -1.098 local terms energy: -126.753920 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -36.514 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: 329 Temperature: 1.000000 Total energy: -388.510942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.510942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.514071 (E_RNA) where: Base-Base interactions energy: -257.694 where: short stacking energy: -108.928 Base-Backbone interact. energy: -0.003 local terms energy: -130.817717 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -367.676254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.676254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.950496 (E_RNA) where: Base-Base interactions energy: -249.843 where: short stacking energy: -105.444 Base-Backbone interact. energy: -0.013 local terms energy: -118.094250 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -32.248 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: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -359.613875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.613875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.821504 (E_RNA) where: Base-Base interactions energy: -248.048 where: short stacking energy: -111.811 Base-Backbone interact. energy: -0.750 local terms energy: -111.022721 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -350.483140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.483140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.812872 (E_RNA) where: Base-Base interactions energy: -241.471 where: short stacking energy: -106.263 Base-Backbone interact. energy: 0.053 local terms energy: -109.395049 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -29.533 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -345.770559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.770559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.019934 (E_RNA) where: Base-Base interactions energy: -243.377 where: short stacking energy: -107.648 Base-Backbone interact. energy: -0.598 local terms energy: -102.044712 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -11.554 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -34.009 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: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -336.354631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.354631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.683847 (E_RNA) where: Base-Base interactions energy: -224.058 where: short stacking energy: -94.714 Base-Backbone interact. energy: -0.003 local terms energy: -112.622398 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -31.263 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: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -340.074290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.074290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.212160 (E_RNA) where: Base-Base interactions energy: -236.477 where: short stacking energy: -112.094 Base-Backbone interact. energy: -0.104 local terms energy: -103.631245 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -33.456 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: 329 Temperature: 1.350000 Total energy: -330.755669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.755669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.297083 (E_RNA) where: Base-Base interactions energy: -219.890 where: short stacking energy: -89.705 Base-Backbone interact. energy: -0.101 local terms energy: -111.306060 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -32.667 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -386.658632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.658632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.758973 (E_RNA) where: Base-Base interactions energy: -261.928 where: short stacking energy: -110.308 Base-Backbone interact. energy: -0.178 local terms energy: -124.653387 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -34.201 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: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -387.814822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.814822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.177183 (E_RNA) where: Base-Base interactions energy: -265.060 where: short stacking energy: -122.959 Base-Backbone interact. energy: -0.223 local terms energy: -122.894180 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -37.486 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: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -379.284420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.284420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.602295 (E_RNA) where: Base-Base interactions energy: -263.946 where: short stacking energy: -121.200 Base-Backbone interact. energy: -0.038 local terms energy: -115.618108 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -32.248 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -364.329617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.329617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.524522 (E_RNA) where: Base-Base interactions energy: -247.637 where: short stacking energy: -106.779 Base-Backbone interact. energy: -0.191 local terms energy: -116.696756 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -31.245 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -355.359752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.359752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.436605 (E_RNA) where: Base-Base interactions energy: -246.354 where: short stacking energy: -106.062 Base-Backbone interact. energy: -0.159 local terms energy: -108.924441 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -32.162 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: 330 Temperature: 1.150000 Total energy: -354.799720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.799720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.800133 (E_RNA) where: Base-Base interactions energy: -247.524 where: short stacking energy: -104.471 Base-Backbone interact. energy: -0.280 local terms energy: -106.995814 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -345.376002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.376002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.554261 (E_RNA) where: Base-Base interactions energy: -223.412 where: short stacking energy: -97.126 Base-Backbone interact. energy: -0.035 local terms energy: -122.106834 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -336.399145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.399145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.664367 (E_RNA) where: Base-Base interactions energy: -234.991 where: short stacking energy: -102.347 Base-Backbone interact. energy: -0.082 local terms energy: -101.591711 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -27.363 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: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -340.104531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.104531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.186834 (E_RNA) where: Base-Base interactions energy: -236.964 where: short stacking energy: -102.326 Base-Backbone interact. energy: -0.033 local terms energy: -103.189825 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -31.733 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -325.714520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.714520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.185106 (E_RNA) where: Base-Base interactions energy: -242.571 where: short stacking energy: -109.733 Base-Backbone interact. energy: -0.004 local terms energy: -83.610387 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -29.316 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -395.588807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.588807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.715720 (E_RNA) where: Base-Base interactions energy: -273.156 where: short stacking energy: -121.329 Base-Backbone interact. energy: 1.552 local terms energy: -124.111212 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -39.844 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: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -388.974653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.974653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.114952 (E_RNA) where: Base-Base interactions energy: -270.860 where: short stacking energy: -125.895 Base-Backbone interact. energy: -0.297 local terms energy: -117.957766 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -36.854 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: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -391.510460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.510460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.657008 (E_RNA) where: Base-Base interactions energy: -263.680 where: short stacking energy: -119.340 Base-Backbone interact. energy: -0.034 local terms energy: -127.943093 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -34.653 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: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -371.085998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.085998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.252781 (E_RNA) where: Base-Base interactions energy: -250.403 where: short stacking energy: -112.744 Base-Backbone interact. energy: -0.388 local terms energy: -120.461866 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -359.091418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.091418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.500373 (E_RNA) where: Base-Base interactions energy: -243.024 where: short stacking energy: -110.028 Base-Backbone interact. energy: -2.516 local terms energy: -113.960475 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -35.909 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: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -359.116229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.116229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.272457 (E_RNA) where: Base-Base interactions energy: -257.267 where: short stacking energy: -110.082 Base-Backbone interact. energy: -0.039 local terms energy: -101.965956 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -26.908 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: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -349.380318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.380318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.556995 (E_RNA) where: Base-Base interactions energy: -239.118 where: short stacking energy: -105.768 Base-Backbone interact. energy: -0.123 local terms energy: -110.316139 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -30.632 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: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -340.553645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.553645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.599503 (E_RNA) where: Base-Base interactions energy: -238.328 where: short stacking energy: -102.358 Base-Backbone interact. energy: -1.243 local terms energy: -101.029121 where: bonds (distance) C4'-P energy: -10.657 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -30.058 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: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -335.619518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.619518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.258552 (E_RNA) where: Base-Base interactions energy: -229.115 where: short stacking energy: -100.901 Base-Backbone interact. energy: -0.044 local terms energy: -107.099146 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -33.531 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -315.148863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.148863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.795190 (E_RNA) where: Base-Base interactions energy: -220.786 where: short stacking energy: -97.803 Base-Backbone interact. energy: -0.025 local terms energy: -94.984193 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -11.419 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -25.599 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -395.930490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.930490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.057522 (E_RNA) where: Base-Base interactions energy: -273.851 where: short stacking energy: -126.107 Base-Backbone interact. energy: -0.006 local terms energy: -122.200855 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -388.914888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.914888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.090835 (E_RNA) where: Base-Base interactions energy: -267.289 where: short stacking energy: -120.637 Base-Backbone interact. energy: -0.093 local terms energy: -121.708285 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -373.262827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.262827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.269398 (E_RNA) where: Base-Base interactions energy: -254.274 where: short stacking energy: -101.597 Base-Backbone interact. energy: 0.762 local terms energy: -119.758011 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -365.900731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.900731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.060709 (E_RNA) where: Base-Base interactions energy: -251.613 where: short stacking energy: -110.571 Base-Backbone interact. energy: -0.302 local terms energy: -114.145892 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -31.126 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: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -370.734370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.734370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.833766 (E_RNA) where: Base-Base interactions energy: -260.498 where: short stacking energy: -118.566 Base-Backbone interact. energy: -0.175 local terms energy: -110.161100 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -353.911225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.911225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.472608 (E_RNA) where: Base-Base interactions energy: -249.165 where: short stacking energy: -113.519 Base-Backbone interact. energy: -0.012 local terms energy: -105.295982 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -29.669 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -342.292748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.292748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.446959 (E_RNA) where: Base-Base interactions energy: -240.841 where: short stacking energy: -101.982 Base-Backbone interact. energy: -0.013 local terms energy: -101.592609 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -341.571179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.571179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.885521 (E_RNA) where: Base-Base interactions energy: -233.716 where: short stacking energy: -110.303 Base-Backbone interact. energy: -0.168 local terms energy: -108.001603 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -32.231 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: 332 Temperature: 1.300000 Total energy: -322.855067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.855067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.239049 (E_RNA) where: Base-Base interactions energy: -229.154 where: short stacking energy: -98.818 Base-Backbone interact. energy: -0.284 local terms energy: -93.800640 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -343.095465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.095465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.188454 (E_RNA) where: Base-Base interactions energy: -234.032 where: short stacking energy: -101.895 Base-Backbone interact. energy: -0.054 local terms energy: -109.102562 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -32.343 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -392.344506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.344506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.577104 (E_RNA) where: Base-Base interactions energy: -272.861 where: short stacking energy: -119.690 Base-Backbone interact. energy: -0.000 local terms energy: -119.715701 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -33.923 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: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -381.985664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.985664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.283271 (E_RNA) where: Base-Base interactions energy: -257.592 where: short stacking energy: -117.452 Base-Backbone interact. energy: -0.055 local terms energy: -124.636437 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -32.436 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -383.426505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.426505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.559536 (E_RNA) where: Base-Base interactions energy: -256.681 where: short stacking energy: -112.530 Base-Backbone interact. energy: 0.850 local terms energy: -127.728164 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -38.494 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: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -377.630707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.630707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.693587 (E_RNA) where: Base-Base interactions energy: -250.011 where: short stacking energy: -109.271 Base-Backbone interact. energy: -0.027 local terms energy: -127.655438 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -35.709 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: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -345.190182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.190182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.390978 (E_RNA) where: Base-Base interactions energy: -229.240 where: short stacking energy: -100.844 Base-Backbone interact. energy: -0.084 local terms energy: -116.067003 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -29.518 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: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -354.642545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.642545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.045751 (E_RNA) where: Base-Base interactions energy: -245.185 where: short stacking energy: -109.662 Base-Backbone interact. energy: -0.030 local terms energy: -109.831174 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -31.702 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: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -339.002679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.002679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.242868 (E_RNA) where: Base-Base interactions energy: -224.699 where: short stacking energy: -98.125 Base-Backbone interact. energy: -0.041 local terms energy: -114.502609 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -32.867 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -333.736767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.736767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.957683 (E_RNA) where: Base-Base interactions energy: -232.286 where: short stacking energy: -99.379 Base-Backbone interact. energy: -0.821 local terms energy: -100.850808 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -31.077 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: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -348.090622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.090622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.261124 (E_RNA) where: Base-Base interactions energy: -231.843 where: short stacking energy: -101.831 Base-Backbone interact. energy: 0.435 local terms energy: -116.853105 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -322.710001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.710001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.441614 (E_RNA) where: Base-Base interactions energy: -220.401 where: short stacking energy: -100.537 Base-Backbone interact. energy: -0.098 local terms energy: -102.942293 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -396.858807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.858807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.062213 (E_RNA) where: Base-Base interactions energy: -269.224 where: short stacking energy: -119.044 Base-Backbone interact. energy: -0.014 local terms energy: -127.824610 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -389.311949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.311949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.508002 (E_RNA) where: Base-Base interactions energy: -258.670 where: short stacking energy: -112.953 Base-Backbone interact. energy: -1.115 local terms energy: -129.723431 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -384.753260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.753260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.083582 (E_RNA) where: Base-Base interactions energy: -263.070 where: short stacking energy: -123.110 Base-Backbone interact. energy: -0.241 local terms energy: -121.772586 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -33.764 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -356.829945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.829945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.567014 (E_RNA) where: Base-Base interactions energy: -242.613 where: short stacking energy: -113.023 Base-Backbone interact. energy: -0.011 local terms energy: -114.943076 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -32.542 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -374.932902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.932902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.191871 (E_RNA) where: Base-Base interactions energy: -257.420 where: short stacking energy: -119.478 Base-Backbone interact. energy: -0.004 local terms energy: -117.768177 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -34.096 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: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -360.017473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.017473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.175926 (E_RNA) where: Base-Base interactions energy: -242.100 where: short stacking energy: -104.883 Base-Backbone interact. energy: -0.404 local terms energy: -117.672170 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -32.913 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: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -338.262390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.262390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.891701 (E_RNA) where: Base-Base interactions energy: -227.411 where: short stacking energy: -97.902 Base-Backbone interact. energy: -0.079 local terms energy: -111.401652 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -26.700 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: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -354.834301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.834301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.136456 (E_RNA) where: Base-Base interactions energy: -243.091 where: short stacking energy: -109.048 Base-Backbone interact. energy: -0.506 local terms energy: -111.539534 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -29.136 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: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -343.277570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.277570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.358728 (E_RNA) where: Base-Base interactions energy: -238.990 where: short stacking energy: -99.634 Base-Backbone interact. energy: 0.137 local terms energy: -104.505654 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -30.486 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: 334 Temperature: 1.350000 Total energy: -327.904161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.904161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.176140 (E_RNA) where: Base-Base interactions energy: -228.843 where: short stacking energy: -90.318 Base-Backbone interact. energy: -0.430 local terms energy: -98.903124 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -27.980 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: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -392.938769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.938769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.072709 (E_RNA) where: Base-Base interactions energy: -263.709 where: short stacking energy: -111.370 Base-Backbone interact. energy: -0.011 local terms energy: -129.352164 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -389.683478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.683478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.164742 (E_RNA) where: Base-Base interactions energy: -267.525 where: short stacking energy: -114.079 Base-Backbone interact. energy: -0.006 local terms energy: -122.633212 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -35.120 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: 335 Temperature: 1.000000 Total energy: -378.330299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.330299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.881115 (E_RNA) where: Base-Base interactions energy: -257.177 where: short stacking energy: -118.148 Base-Backbone interact. energy: -0.969 local terms energy: -120.734795 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -364.107549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.107549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.208683 (E_RNA) where: Base-Base interactions energy: -248.393 where: short stacking energy: -109.940 Base-Backbone interact. energy: -0.272 local terms energy: -115.543269 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -347.594741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.594741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.073381 (E_RNA) where: Base-Base interactions energy: -253.924 where: short stacking energy: -103.508 Base-Backbone interact. energy: -0.082 local terms energy: -97.067991 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -29.173 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -353.176017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.176017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.435175 (E_RNA) where: Base-Base interactions energy: -245.146 where: short stacking energy: -106.245 Base-Backbone interact. energy: 0.551 local terms energy: -108.839458 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -32.034 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: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -345.599310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.599310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.803749 (E_RNA) where: Base-Base interactions energy: -231.850 where: short stacking energy: -108.290 Base-Backbone interact. energy: -0.877 local terms energy: -113.077155 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -31.382 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: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -341.968580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.968580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.484698 (E_RNA) where: Base-Base interactions energy: -231.454 where: short stacking energy: -105.948 Base-Backbone interact. energy: -0.596 local terms energy: -110.434666 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -38.175 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: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -330.612936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.612936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.800983 (E_RNA) where: Base-Base interactions energy: -222.820 where: short stacking energy: -97.554 Base-Backbone interact. energy: -0.098 local terms energy: -107.883253 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -325.762860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.762860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.952878 (E_RNA) where: Base-Base interactions energy: -216.753 where: short stacking energy: -86.934 Base-Backbone interact. energy: 0.083 local terms energy: -109.283066 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -30.431 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -386.898292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.898292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.993501 (E_RNA) where: Base-Base interactions energy: -265.144 where: short stacking energy: -115.369 Base-Backbone interact. energy: -0.595 local terms energy: -121.254223 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -34.676 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: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -391.199956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.199956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.358161 (E_RNA) where: Base-Base interactions energy: -271.051 where: short stacking energy: -126.194 Base-Backbone interact. energy: -0.281 local terms energy: -120.026635 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -34.455 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: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -375.344303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.344303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.653801 (E_RNA) where: Base-Base interactions energy: -257.643 where: short stacking energy: -99.965 Base-Backbone interact. energy: -1.810 local terms energy: -116.200799 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -33.055 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -362.635107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.635107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.782849 (E_RNA) where: Base-Base interactions energy: -244.607 where: short stacking energy: -107.181 Base-Backbone interact. energy: -0.562 local terms energy: -117.613126 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -29.363 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: 336 Temperature: 1.100000 Total energy: -370.058129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.058129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.235146 (E_RNA) where: Base-Base interactions energy: -254.795 where: short stacking energy: -116.588 Base-Backbone interact. energy: -0.001 local terms energy: -115.438833 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -36.211 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: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -359.807616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.807616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.375473 (E_RNA) where: Base-Base interactions energy: -239.187 where: short stacking energy: -108.443 Base-Backbone interact. energy: -0.011 local terms energy: -121.177073 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -345.805410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.805410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.260330 (E_RNA) where: Base-Base interactions energy: -237.772 where: short stacking energy: -116.104 Base-Backbone interact. energy: -0.003 local terms energy: -108.484724 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -33.255 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -340.815304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.815304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.885384 (E_RNA) where: Base-Base interactions energy: -238.430 where: short stacking energy: -99.898 Base-Backbone interact. energy: -0.048 local terms energy: -102.406763 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -30.826 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: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -327.753296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.753296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.379582 (E_RNA) where: Base-Base interactions energy: -236.446 where: short stacking energy: -111.007 Base-Backbone interact. energy: -0.034 local terms energy: -91.899761 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -10.909 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -31.039 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -335.814433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.814433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.057798 (E_RNA) where: Base-Base interactions energy: -227.518 where: short stacking energy: -102.952 Base-Backbone interact. energy: -0.044 local terms energy: -108.495732 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -30.048 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -390.416930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.416930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.577374 (E_RNA) where: Base-Base interactions energy: -263.043 where: short stacking energy: -117.051 Base-Backbone interact. energy: -0.004 local terms energy: -127.530435 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -37.153 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: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -388.160809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.160809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.304335 (E_RNA) where: Base-Base interactions energy: -259.616 where: short stacking energy: -118.076 Base-Backbone interact. energy: -0.030 local terms energy: -128.658695 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -379.027307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.027307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.095219 (E_RNA) where: Base-Base interactions energy: -260.347 where: short stacking energy: -121.615 Base-Backbone interact. energy: -0.246 local terms energy: -118.502998 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -34.377 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: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -371.827541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.827541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.241493 (E_RNA) where: Base-Base interactions energy: -256.713 where: short stacking energy: -112.863 Base-Backbone interact. energy: -0.360 local terms energy: -115.168635 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -356.964959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.964959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.328887 (E_RNA) where: Base-Base interactions energy: -243.540 where: short stacking energy: -106.745 Base-Backbone interact. energy: -0.310 local terms energy: -113.478304 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -29.703 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: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -347.150407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.150407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.221389 (E_RNA) where: Base-Base interactions energy: -241.114 where: short stacking energy: -105.792 Base-Backbone interact. energy: -0.400 local terms energy: -105.707452 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -29.627 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: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -341.999399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.999399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.313990 (E_RNA) where: Base-Base interactions energy: -231.118 where: short stacking energy: -99.993 Base-Backbone interact. energy: -0.097 local terms energy: -111.098895 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -31.738 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: 337 Temperature: 1.250000 Total energy: -345.484261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.484261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.592386 (E_RNA) where: Base-Base interactions energy: -233.334 where: short stacking energy: -102.548 Base-Backbone interact. energy: -0.002 local terms energy: -112.256243 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -346.977231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.977231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.012490 (E_RNA) where: Base-Base interactions energy: -241.410 where: short stacking energy: -109.269 Base-Backbone interact. energy: -0.537 local terms energy: -105.065225 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -322.047417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.047417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.208984 (E_RNA) where: Base-Base interactions energy: -231.376 where: short stacking energy: -87.477 Base-Backbone interact. energy: 2.553 local terms energy: -93.386020 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -24.524 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -396.588841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.588841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.791475 (E_RNA) where: Base-Base interactions energy: -267.109 where: short stacking energy: -119.747 Base-Backbone interact. energy: -1.096 local terms energy: -128.586484 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -388.122390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.122390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.220513 (E_RNA) where: Base-Base interactions energy: -262.130 where: short stacking energy: -120.648 Base-Backbone interact. energy: 0.783 local terms energy: -126.874339 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -39.397 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: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -379.554466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.554466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.889865 (E_RNA) where: Base-Base interactions energy: -255.988 where: short stacking energy: -118.605 Base-Backbone interact. energy: -0.382 local terms energy: -123.519967 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -370.204662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.204662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.371574 (E_RNA) where: Base-Base interactions energy: -252.199 where: short stacking energy: -117.715 Base-Backbone interact. energy: -0.046 local terms energy: -118.126598 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -34.236 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: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -365.046003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.046003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.130383 (E_RNA) where: Base-Base interactions energy: -249.470 where: short stacking energy: -116.263 Base-Backbone interact. energy: -1.029 local terms energy: -114.631706 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -34.014 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: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -360.719070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.719070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.881301 (E_RNA) where: Base-Base interactions energy: -250.526 where: short stacking energy: -120.742 Base-Backbone interact. energy: -0.001 local terms energy: -110.354470 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -345.152202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.152202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.232694 (E_RNA) where: Base-Base interactions energy: -246.016 where: short stacking energy: -100.127 Base-Backbone interact. energy: -0.949 local terms energy: -98.268411 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -26.078 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: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -316.047480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.047480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.595328 (E_RNA) where: Base-Base interactions energy: -208.070 where: short stacking energy: -91.921 Base-Backbone interact. energy: -0.034 local terms energy: -108.491023 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -29.041 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: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -331.172702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.172702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.388401 (E_RNA) where: Base-Base interactions energy: -217.467 where: short stacking energy: -88.735 Base-Backbone interact. energy: -0.825 local terms energy: -113.097101 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -31.784 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -318.367210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.367210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.694554 (E_RNA) where: Base-Base interactions energy: -221.774 where: short stacking energy: -93.886 Base-Backbone interact. energy: -0.105 local terms energy: -96.814913 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -24.711 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: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -397.022186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.022186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.146064 (E_RNA) where: Base-Base interactions energy: -270.048 where: short stacking energy: -123.501 Base-Backbone interact. energy: -0.224 local terms energy: -126.874487 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -401.313645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.313645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.571703 (E_RNA) where: Base-Base interactions energy: -276.070 where: short stacking energy: -116.739 Base-Backbone interact. energy: -0.004 local terms energy: -125.497536 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -33.740 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -370.664949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.664949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.895999 (E_RNA) where: Base-Base interactions energy: -262.611 where: short stacking energy: -114.649 Base-Backbone interact. energy: 0.048 local terms energy: -108.332451 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -380.137652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.137652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.316080 (E_RNA) where: Base-Base interactions energy: -262.373 where: short stacking energy: -118.772 Base-Backbone interact. energy: -0.684 local terms energy: -117.258408 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -34.489 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -370.438017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.438017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.651718 (E_RNA) where: Base-Base interactions energy: -253.592 where: short stacking energy: -112.316 Base-Backbone interact. energy: -0.240 local terms energy: -116.819658 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -35.793 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: 339 Temperature: 1.150000 Total energy: -357.711493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.711493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.829965 (E_RNA) where: Base-Base interactions energy: -246.927 where: short stacking energy: -107.800 Base-Backbone interact. energy: -0.012 local terms energy: -110.891600 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -31.188 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -350.957127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.957127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.367122 (E_RNA) where: Base-Base interactions energy: -232.464 where: short stacking energy: -100.227 Base-Backbone interact. energy: -0.021 local terms energy: -118.883023 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -345.110220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.110220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.789369 (E_RNA) where: Base-Base interactions energy: -239.445 where: short stacking energy: -106.678 Base-Backbone interact. energy: -1.076 local terms energy: -105.268304 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -32.143 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: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -328.173710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.173710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.467990 (E_RNA) where: Base-Base interactions energy: -230.980 where: short stacking energy: -100.856 Base-Backbone interact. energy: -0.008 local terms energy: -97.480052 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -32.082 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -323.348689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.348689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.520030 (E_RNA) where: Base-Base interactions energy: -219.800 where: short stacking energy: -104.551 Base-Backbone interact. energy: -0.475 local terms energy: -103.244559 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -30.077 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: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -393.595885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.595885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.716887 (E_RNA) where: Base-Base interactions energy: -267.130 where: short stacking energy: -127.732 Base-Backbone interact. energy: -0.738 local terms energy: -125.848512 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -33.628 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: 340 Temperature: 0.950000 Total energy: -381.058383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.058383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.118467 (E_RNA) where: Base-Base interactions energy: -266.069 where: short stacking energy: -120.009 Base-Backbone interact. energy: -0.001 local terms energy: -115.047925 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -378.611512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.611512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.933407 (E_RNA) where: Base-Base interactions energy: -255.518 where: short stacking energy: -121.448 Base-Backbone interact. energy: -1.092 local terms energy: -122.322666 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -37.440 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: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -374.977418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.977418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.618071 (E_RNA) where: Base-Base interactions energy: -257.509 where: short stacking energy: -112.205 Base-Backbone interact. energy: -1.711 local terms energy: -116.398210 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -366.246104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.246104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.679856 (E_RNA) where: Base-Base interactions energy: -243.675 where: short stacking energy: -110.464 Base-Backbone interact. energy: -0.006 local terms energy: -122.998294 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -33.279 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: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -355.486010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.486010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.803362 (E_RNA) where: Base-Base interactions energy: -243.449 where: short stacking energy: -110.160 Base-Backbone interact. energy: -0.002 local terms energy: -112.352296 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -32.546 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: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -348.356627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.356627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.500419 (E_RNA) where: Base-Base interactions energy: -235.078 where: short stacking energy: -101.546 Base-Backbone interact. energy: -0.055 local terms energy: -113.366823 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -329.399262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.399262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.545712 (E_RNA) where: Base-Base interactions energy: -220.933 where: short stacking energy: -95.233 Base-Backbone interact. energy: -0.521 local terms energy: -108.091401 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -337.087881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.087881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.220301 (E_RNA) where: Base-Base interactions energy: -233.650 where: short stacking energy: -108.456 Base-Backbone interact. energy: -0.314 local terms energy: -103.256288 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -330.936653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.936653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.092092 (E_RNA) where: Base-Base interactions energy: -227.052 where: short stacking energy: -101.236 Base-Backbone interact. energy: -0.138 local terms energy: -103.902325 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -388.200189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.200189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.310260 (E_RNA) where: Base-Base interactions energy: -261.715 where: short stacking energy: -120.085 Base-Backbone interact. energy: -0.226 local terms energy: -126.368372 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -36.567 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: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -383.728058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.728058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.953668 (E_RNA) where: Base-Base interactions energy: -252.122 where: short stacking energy: -120.774 Base-Backbone interact. energy: -0.620 local terms energy: -132.211348 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -376.143539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.143539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.160023 (E_RNA) where: Base-Base interactions energy: -253.676 where: short stacking energy: -113.104 Base-Backbone interact. energy: 0.059 local terms energy: -122.543357 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -35.557 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: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -377.470876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.470876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.629024 (E_RNA) where: Base-Base interactions energy: -258.032 where: short stacking energy: -117.261 Base-Backbone interact. energy: -0.007 local terms energy: -119.590132 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -36.051 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: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -360.588423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.588423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.817260 (E_RNA) where: Base-Base interactions energy: -248.865 where: short stacking energy: -106.001 Base-Backbone interact. energy: -0.002 local terms energy: -111.950453 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -352.555605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.555605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.817545 (E_RNA) where: Base-Base interactions energy: -244.781 where: short stacking energy: -109.116 Base-Backbone interact. energy: -0.386 local terms energy: -107.650662 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -30.105 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: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -346.426138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.426138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.652220 (E_RNA) where: Base-Base interactions energy: -237.110 where: short stacking energy: -101.685 Base-Backbone interact. energy: -0.584 local terms energy: -108.957751 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -31.224 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -341.637587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.637587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.988680 (E_RNA) where: Base-Base interactions energy: -229.019 where: short stacking energy: -104.129 Base-Backbone interact. energy: -0.327 local terms energy: -112.643155 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -34.898 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: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -329.405327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.405327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.090537 (E_RNA) where: Base-Base interactions energy: -225.771 where: short stacking energy: -92.311 Base-Backbone interact. energy: -0.174 local terms energy: -104.145309 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -12.631 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -32.842 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: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -317.039562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.039562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.619549 (E_RNA) where: Base-Base interactions energy: -217.928 where: short stacking energy: -94.748 Base-Backbone interact. energy: -0.263 local terms energy: -99.427890 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -11.621 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -28.066 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -397.643980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.643980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.770623 (E_RNA) where: Base-Base interactions energy: -267.173 where: short stacking energy: -123.508 Base-Backbone interact. energy: -0.049 local terms energy: -130.547925 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -37.554 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: 342 Temperature: 0.950000 Total energy: -378.651230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.651230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.924561 (E_RNA) where: Base-Base interactions energy: -260.819 where: short stacking energy: -114.855 Base-Backbone interact. energy: -0.022 local terms energy: -118.083726 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -34.338 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: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -374.298709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.298709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.631707 (E_RNA) where: Base-Base interactions energy: -250.253 where: short stacking energy: -105.080 Base-Backbone interact. energy: -0.422 local terms energy: -123.956236 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -31.802 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: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -367.256261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.256261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.324996 (E_RNA) where: Base-Base interactions energy: -245.700 where: short stacking energy: -102.766 Base-Backbone interact. energy: -0.007 local terms energy: -121.617691 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -373.105936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.105936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.369904 (E_RNA) where: Base-Base interactions energy: -256.325 where: short stacking energy: -111.999 Base-Backbone interact. energy: -0.012 local terms energy: -117.033327 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -32.357 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: 342 Temperature: 1.150000 Total energy: -356.546609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.546609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.790684 (E_RNA) where: Base-Base interactions energy: -238.029 where: short stacking energy: -102.153 Base-Backbone interact. energy: -0.699 local terms energy: -118.062616 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -332.995688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.995688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.318162 (E_RNA) where: Base-Base interactions energy: -231.231 where: short stacking energy: -101.217 Base-Backbone interact. energy: -0.083 local terms energy: -102.004607 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -340.337051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.337051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.570867 (E_RNA) where: Base-Base interactions energy: -234.656 where: short stacking energy: -103.322 Base-Backbone interact. energy: 0.984 local terms energy: -106.899113 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -320.136720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.136720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.426938 (E_RNA) where: Base-Base interactions energy: -222.682 where: short stacking energy: -94.592 Base-Backbone interact. energy: -1.195 local terms energy: -96.550143 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -24.264 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -315.243730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.243730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.983902 (E_RNA) where: Base-Base interactions energy: -221.260 where: short stacking energy: -101.782 Base-Backbone interact. energy: 0.023 local terms energy: -94.746326 where: bonds (distance) C4'-P energy: -7.816 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -386.218199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.218199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.398896 (E_RNA) where: Base-Base interactions energy: -266.424 where: short stacking energy: -113.444 Base-Backbone interact. energy: -0.116 local terms energy: -119.859462 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -32.606 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -380.579703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.579703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.726518 (E_RNA) where: Base-Base interactions energy: -261.751 where: short stacking energy: -117.601 Base-Backbone interact. energy: -0.002 local terms energy: -118.973453 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -384.831448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.831448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.261823 (E_RNA) where: Base-Base interactions energy: -265.625 where: short stacking energy: -115.777 Base-Backbone interact. energy: -0.850 local terms energy: -118.786827 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -37.659 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: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -375.612841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.612841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.868306 (E_RNA) where: Base-Base interactions energy: -249.831 where: short stacking energy: -109.760 Base-Backbone interact. energy: -0.085 local terms energy: -125.951952 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -370.221958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.221958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.384593 (E_RNA) where: Base-Base interactions energy: -259.245 where: short stacking energy: -119.348 Base-Backbone interact. energy: -0.012 local terms energy: -111.127399 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -30.995 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -355.531946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.531946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.928284 (E_RNA) where: Base-Base interactions energy: -243.590 where: short stacking energy: -106.974 Base-Backbone interact. energy: -0.626 local terms energy: -111.712742 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -32.354 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: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -348.962015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.962015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.404282 (E_RNA) where: Base-Base interactions energy: -241.637 where: short stacking energy: -105.049 Base-Backbone interact. energy: -0.035 local terms energy: -107.731412 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -29.495 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: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -322.573978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.573978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.185143 (E_RNA) where: Base-Base interactions energy: -230.102 where: short stacking energy: -91.112 Base-Backbone interact. energy: -0.019 local terms energy: -93.064029 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -28.914 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: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -338.726912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.726912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.995609 (E_RNA) where: Base-Base interactions energy: -232.330 where: short stacking energy: -97.678 Base-Backbone interact. energy: -0.693 local terms energy: -105.973166 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -26.922 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -324.679766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.679766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.266582 (E_RNA) where: Base-Base interactions energy: -214.065 where: short stacking energy: -92.897 Base-Backbone interact. energy: -0.661 local terms energy: -110.540920 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -31.632 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: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -397.300763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.300763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.389129 (E_RNA) where: Base-Base interactions energy: -268.890 where: short stacking energy: -125.606 Base-Backbone interact. energy: -0.314 local terms energy: -128.185051 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -36.625 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: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -390.226992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.226992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.312313 (E_RNA) where: Base-Base interactions energy: -263.901 where: short stacking energy: -115.345 Base-Backbone interact. energy: -0.008 local terms energy: -126.403159 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -371.655377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.655377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.867199 (E_RNA) where: Base-Base interactions energy: -249.389 where: short stacking energy: -114.664 Base-Backbone interact. energy: 0.063 local terms energy: -122.540804 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -370.347260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.347260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.384203 (E_RNA) where: Base-Base interactions energy: -253.873 where: short stacking energy: -113.282 Base-Backbone interact. energy: -0.001 local terms energy: -116.509946 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -34.598 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: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -372.119873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.119873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.279102 (E_RNA) where: Base-Base interactions energy: -251.535 where: short stacking energy: -110.492 Base-Backbone interact. energy: -0.728 local terms energy: -120.016008 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -33.135 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: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -361.903425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.903425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.944919 (E_RNA) where: Base-Base interactions energy: -259.936 where: short stacking energy: -114.778 Base-Backbone interact. energy: -0.916 local terms energy: -101.092748 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -31.199 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: 344 Temperature: 1.200000 Total energy: -344.922101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.922101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.000495 (E_RNA) where: Base-Base interactions energy: -238.898 where: short stacking energy: -97.847 Base-Backbone interact. energy: -0.659 local terms energy: -105.443279 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -27.333 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: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -328.094216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.094216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.178966 (E_RNA) where: Base-Base interactions energy: -222.063 where: short stacking energy: -97.497 Base-Backbone interact. energy: 0.533 local terms energy: -106.648358 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -329.338056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.338056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.564856 (E_RNA) where: Base-Base interactions energy: -225.225 where: short stacking energy: -103.641 Base-Backbone interact. energy: -0.062 local terms energy: -104.278213 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -12.274 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -32.933 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: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -329.566635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.566635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.576499 (E_RNA) where: Base-Base interactions energy: -228.678 where: short stacking energy: -107.397 Base-Backbone interact. energy: -0.210 local terms energy: -101.688475 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -31.997 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: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -395.691887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.691887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.819667 (E_RNA) where: Base-Base interactions energy: -267.238 where: short stacking energy: -119.285 Base-Backbone interact. energy: -0.082 local terms energy: -128.499872 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -388.306807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.306807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.474198 (E_RNA) where: Base-Base interactions energy: -266.362 where: short stacking energy: -122.032 Base-Backbone interact. energy: -0.317 local terms energy: -121.794993 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -381.456944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.456944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.734527 (E_RNA) where: Base-Base interactions energy: -259.115 where: short stacking energy: -120.146 Base-Backbone interact. energy: -0.615 local terms energy: -122.004543 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -34.440 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: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -370.544727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.544727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.667164 (E_RNA) where: Base-Base interactions energy: -252.604 where: short stacking energy: -115.209 Base-Backbone interact. energy: -0.593 local terms energy: -117.469828 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -31.401 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -353.611262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.611262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.835047 (E_RNA) where: Base-Base interactions energy: -232.766 where: short stacking energy: -108.197 Base-Backbone interact. energy: -0.002 local terms energy: -121.066192 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -31.967 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -359.756356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.756356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.985530 (E_RNA) where: Base-Base interactions energy: -242.746 where: short stacking energy: -109.105 Base-Backbone interact. energy: -0.065 local terms energy: -117.174969 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -344.130177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.130177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.815579 (E_RNA) where: Base-Base interactions energy: -234.718 where: short stacking energy: -110.320 Base-Backbone interact. energy: -0.080 local terms energy: -110.018067 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -33.806 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: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -342.987976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.987976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.299922 (E_RNA) where: Base-Base interactions energy: -238.022 where: short stacking energy: -102.955 Base-Backbone interact. energy: -0.549 local terms energy: -104.728662 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -31.252 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -345.746254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.746254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.963813 (E_RNA) where: Base-Base interactions energy: -236.041 where: short stacking energy: -108.647 Base-Backbone interact. energy: -0.671 local terms energy: -109.251951 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -325.170579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.170579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.180345 (E_RNA) where: Base-Base interactions energy: -225.656 where: short stacking energy: -104.502 Base-Backbone interact. energy: -1.223 local terms energy: -99.301944 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -29.750 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: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -396.071107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.071107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.256965 (E_RNA) where: Base-Base interactions energy: -274.813 where: short stacking energy: -122.039 Base-Backbone interact. energy: -0.036 local terms energy: -121.407915 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -34.468 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: 346 Temperature: 0.950000 Total energy: -384.976114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.976114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.027407 (E_RNA) where: Base-Base interactions energy: -257.883 where: short stacking energy: -111.743 Base-Backbone interact. energy: -0.452 local terms energy: -126.692224 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -372.691604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.691604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.015780 (E_RNA) where: Base-Base interactions energy: -252.425 where: short stacking energy: -107.520 Base-Backbone interact. energy: -0.822 local terms energy: -119.768204 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -32.452 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: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -356.961120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.961120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.388433 (E_RNA) where: Base-Base interactions energy: -242.886 where: short stacking energy: -115.579 Base-Backbone interact. energy: -0.032 local terms energy: -114.470875 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -33.057 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: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -355.179604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.179604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.330633 (E_RNA) where: Base-Base interactions energy: -242.453 where: short stacking energy: -103.231 Base-Backbone interact. energy: -1.791 local terms energy: -111.086511 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -28.844 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -347.830830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.830830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.858322 (E_RNA) where: Base-Base interactions energy: -238.870 where: short stacking energy: -104.741 Base-Backbone interact. energy: -2.571 local terms energy: -106.417553 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -30.152 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: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -350.050621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.050621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.304926 (E_RNA) where: Base-Base interactions energy: -236.905 where: short stacking energy: -105.794 Base-Backbone interact. energy: -0.095 local terms energy: -113.305248 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -34.389 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: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -329.499259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.499259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.244214 (E_RNA) where: Base-Base interactions energy: -222.266 where: short stacking energy: -87.625 Base-Backbone interact. energy: -0.247 local terms energy: -107.731021 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -291.819745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.819745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.985779 (E_RNA) where: Base-Base interactions energy: -201.660 where: short stacking energy: -78.767 Base-Backbone interact. energy: -0.171 local terms energy: -91.154465 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -24.880 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -336.136058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.136058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.376754 (E_RNA) where: Base-Base interactions energy: -227.401 where: short stacking energy: -102.048 Base-Backbone interact. energy: 1.282 local terms energy: -110.257406 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -30.841 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -382.075554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.075554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.111686 (E_RNA) where: Base-Base interactions energy: -265.634 where: short stacking energy: -117.546 Base-Backbone interact. energy: -0.791 local terms energy: -115.687033 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -379.275117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.275117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.415022 (E_RNA) where: Base-Base interactions energy: -252.607 where: short stacking energy: -115.554 Base-Backbone interact. energy: -0.024 local terms energy: -126.783590 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -36.873 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: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -381.874100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.874100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.982490 (E_RNA) where: Base-Base interactions energy: -258.884 where: short stacking energy: -120.189 Base-Backbone interact. energy: -0.102 local terms energy: -122.996568 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -37.854 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: 347 Temperature: 1.050000 Total energy: -374.991594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.991594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.098910 (E_RNA) where: Base-Base interactions energy: -253.209 where: short stacking energy: -111.924 Base-Backbone interact. energy: -0.578 local terms energy: -121.311546 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -359.502830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.502830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.801867 (E_RNA) where: Base-Base interactions energy: -244.262 where: short stacking energy: -98.626 Base-Backbone interact. energy: -0.085 local terms energy: -115.454841 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -31.101 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: 347 Temperature: 1.150000 Total energy: -344.731413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.731413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.777894 (E_RNA) where: Base-Base interactions energy: -244.424 where: short stacking energy: -103.222 Base-Backbone interact. energy: -0.065 local terms energy: -100.288692 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -31.849 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -346.775477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.775477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.564127 (E_RNA) where: Base-Base interactions energy: -231.518 where: short stacking energy: -100.616 Base-Backbone interact. energy: -0.178 local terms energy: -115.867345 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -30.852 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: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -327.272518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.272518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.496265 (E_RNA) where: Base-Base interactions energy: -222.277 where: short stacking energy: -96.367 Base-Backbone interact. energy: -0.038 local terms energy: -105.181964 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -28.402 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -318.757783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.757783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.954551 (E_RNA) where: Base-Base interactions energy: -222.550 where: short stacking energy: -96.474 Base-Backbone interact. energy: -0.003 local terms energy: -96.401793 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -330.471292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.471292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.552346 (E_RNA) where: Base-Base interactions energy: -228.617 where: short stacking energy: -97.658 Base-Backbone interact. energy: -0.072 local terms energy: -101.863456 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -387.413999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.413999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.464819 (E_RNA) where: Base-Base interactions energy: -264.641 where: short stacking energy: -111.786 Base-Backbone interact. energy: -0.029 local terms energy: -122.794755 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -35.024 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: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -395.419153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.419153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.432704 (E_RNA) where: Base-Base interactions energy: -272.283 where: short stacking energy: -123.884 Base-Backbone interact. energy: -0.001 local terms energy: -123.148398 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -35.323 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: 348 Temperature: 1.000000 Total energy: -379.804894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.804894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.064052 (E_RNA) where: Base-Base interactions energy: -258.646 where: short stacking energy: -120.826 Base-Backbone interact. energy: -0.002 local terms energy: -121.416801 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -32.652 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: 348 Temperature: 1.050000 Total energy: -379.511427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.511427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.664294 (E_RNA) where: Base-Base interactions energy: -252.097 where: short stacking energy: -114.715 Base-Backbone interact. energy: -0.006 local terms energy: -127.562106 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -366.257542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.257542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.323216 (E_RNA) where: Base-Base interactions energy: -250.072 where: short stacking energy: -117.669 Base-Backbone interact. energy: -0.292 local terms energy: -115.959515 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -356.168926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.168926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.350159 (E_RNA) where: Base-Base interactions energy: -245.808 where: short stacking energy: -108.877 Base-Backbone interact. energy: -0.528 local terms energy: -110.013786 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -32.469 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: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -345.446577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.446577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.654349 (E_RNA) where: Base-Base interactions energy: -232.103 where: short stacking energy: -106.511 Base-Backbone interact. energy: -0.447 local terms energy: -113.104810 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -34.432 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -333.178634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.178634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.457847 (E_RNA) where: Base-Base interactions energy: -226.462 where: short stacking energy: -99.186 Base-Backbone interact. energy: -0.487 local terms energy: -106.508958 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -34.379 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: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -334.233313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.233313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.579885 (E_RNA) where: Base-Base interactions energy: -231.907 where: short stacking energy: -101.179 Base-Backbone interact. energy: 1.023 local terms energy: -103.695716 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -30.758 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: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -333.635487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.635487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.413618 (E_RNA) where: Base-Base interactions energy: -230.373 where: short stacking energy: -103.145 Base-Backbone interact. energy: -0.774 local terms energy: -103.266295 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -393.199284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.199284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.228135 (E_RNA) where: Base-Base interactions energy: -262.486 where: short stacking energy: -115.026 Base-Backbone interact. energy: 0.540 local terms energy: -131.281897 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -39.655 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: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -383.551795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.551795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.656630 (E_RNA) where: Base-Base interactions energy: -267.072 where: short stacking energy: -116.274 Base-Backbone interact. energy: -0.001 local terms energy: -116.583537 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -33.657 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: 349 Temperature: 1.000000 Total energy: -376.642752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.642752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.930478 (E_RNA) where: Base-Base interactions energy: -253.266 where: short stacking energy: -117.219 Base-Backbone interact. energy: -0.020 local terms energy: -123.643741 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -369.746938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.746938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.240628 (E_RNA) where: Base-Base interactions energy: -258.159 where: short stacking energy: -116.867 Base-Backbone interact. energy: -0.055 local terms energy: -112.026766 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -33.319 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -360.200881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.200881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.400664 (E_RNA) where: Base-Base interactions energy: -250.956 where: short stacking energy: -118.680 Base-Backbone interact. energy: -0.088 local terms energy: -109.356953 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -360.410331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.410331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.793321 (E_RNA) where: Base-Base interactions energy: -246.465 where: short stacking energy: -110.567 Base-Backbone interact. energy: -0.291 local terms energy: -114.037410 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -33.444 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: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -335.198585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.198585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.459751 (E_RNA) where: Base-Base interactions energy: -229.795 where: short stacking energy: -95.278 Base-Backbone interact. energy: -0.050 local terms energy: -105.614389 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -27.266 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: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -327.409056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.409056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.784894 (E_RNA) where: Base-Base interactions energy: -225.608 where: short stacking energy: -98.143 Base-Backbone interact. energy: -0.047 local terms energy: -102.130241 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -29.047 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: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -326.107957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.107957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.420010 (E_RNA) where: Base-Base interactions energy: -222.276 where: short stacking energy: -100.277 Base-Backbone interact. energy: -0.390 local terms energy: -103.753952 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -31.067 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -320.228218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.228218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.530557 (E_RNA) where: Base-Base interactions energy: -219.728 where: short stacking energy: -92.675 Base-Backbone interact. energy: -0.145 local terms energy: -100.657493 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -391.979806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.979806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.224655 (E_RNA) where: Base-Base interactions energy: -268.196 where: short stacking energy: -123.281 Base-Backbone interact. energy: -0.042 local terms energy: -123.987076 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -36.869 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: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -382.792276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.792276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.923290 (E_RNA) where: Base-Base interactions energy: -259.048 where: short stacking energy: -117.335 Base-Backbone interact. energy: -0.714 local terms energy: -123.160559 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -35.582 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: 350 Temperature: 1.000000 Total energy: -390.531546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.531546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.675863 (E_RNA) where: Base-Base interactions energy: -267.100 where: short stacking energy: -115.839 Base-Backbone interact. energy: -0.004 local terms energy: -123.571653 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -381.811325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.811325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.188115 (E_RNA) where: Base-Base interactions energy: -258.448 where: short stacking energy: -116.530 Base-Backbone interact. energy: -0.001 local terms energy: -123.739639 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -361.277822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.277822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.427428 (E_RNA) where: Base-Base interactions energy: -247.548 where: short stacking energy: -109.226 Base-Backbone interact. energy: -0.636 local terms energy: -113.243865 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -31.967 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -351.134891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.134891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.313797 (E_RNA) where: Base-Base interactions energy: -237.042 where: short stacking energy: -108.919 Base-Backbone interact. energy: -0.033 local terms energy: -114.239010 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -32.626 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: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -333.626817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.626817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.762534 (E_RNA) where: Base-Base interactions energy: -239.255 where: short stacking energy: -93.292 Base-Backbone interact. energy: -0.058 local terms energy: -94.449193 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -27.400 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: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -336.059413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.059413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.387301 (E_RNA) where: Base-Base interactions energy: -222.775 where: short stacking energy: -100.188 Base-Backbone interact. energy: -0.001 local terms energy: -113.611834 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -323.295823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.295823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.408937 (E_RNA) where: Base-Base interactions energy: -213.796 where: short stacking energy: -91.196 Base-Backbone interact. energy: 1.417 local terms energy: -111.030166 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -29.666 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -315.522317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.522317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.874963 (E_RNA) where: Base-Base interactions energy: -219.777 where: short stacking energy: -99.333 Base-Backbone interact. energy: -0.420 local terms energy: -95.677678 where: bonds (distance) C4'-P energy: -10.207 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -29.904 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: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -396.132782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.132782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.209605 (E_RNA) where: Base-Base interactions energy: -268.052 where: short stacking energy: -119.670 Base-Backbone interact. energy: -0.286 local terms energy: -127.871769 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -382.454624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.454624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.601719 (E_RNA) where: Base-Base interactions energy: -261.745 where: short stacking energy: -119.516 Base-Backbone interact. energy: -0.101 local terms energy: -120.755440 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -34.512 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: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -377.443128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.443128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.480502 (E_RNA) where: Base-Base interactions energy: -253.434 where: short stacking energy: -113.146 Base-Backbone interact. energy: -0.472 local terms energy: -123.574288 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -34.840 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: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -378.872107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.872107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.082298 (E_RNA) where: Base-Base interactions energy: -261.496 where: short stacking energy: -116.688 Base-Backbone interact. energy: -0.006 local terms energy: -117.580274 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -34.261 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: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -361.011464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.011464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.102347 (E_RNA) where: Base-Base interactions energy: -256.323 where: short stacking energy: -116.185 Base-Backbone interact. energy: -1.342 local terms energy: -103.436718 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -30.134 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: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -353.138309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.138309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.371754 (E_RNA) where: Base-Base interactions energy: -248.416 where: short stacking energy: -110.777 Base-Backbone interact. energy: -0.013 local terms energy: -104.942914 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -30.028 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: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -354.573809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.573809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.650681 (E_RNA) where: Base-Base interactions energy: -239.727 where: short stacking energy: -103.078 Base-Backbone interact. energy: -0.300 local terms energy: -114.623875 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -31.238 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: 351 Temperature: 1.250000 Total energy: -349.706178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.706178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.806895 (E_RNA) where: Base-Base interactions energy: -244.571 where: short stacking energy: -106.013 Base-Backbone interact. energy: 0.912 local terms energy: -106.147387 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -29.742 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -330.598339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.598339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.046038 (E_RNA) where: Base-Base interactions energy: -224.024 where: short stacking energy: -85.560 Base-Backbone interact. energy: -0.345 local terms energy: -106.676778 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -29.079 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: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -343.667450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.667450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.848062 (E_RNA) where: Base-Base interactions energy: -224.300 where: short stacking energy: -95.842 Base-Backbone interact. energy: 0.267 local terms energy: -119.815066 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -29.307 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: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -393.839507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.839507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.911511 (E_RNA) where: Base-Base interactions energy: -263.692 where: short stacking energy: -123.314 Base-Backbone interact. energy: -0.016 local terms energy: -130.202741 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -36.694 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: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -384.482528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.482528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.709547 (E_RNA) where: Base-Base interactions energy: -254.404 where: short stacking energy: -115.974 Base-Backbone interact. energy: -0.002 local terms energy: -130.303048 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -35.656 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: 352 Temperature: 1.000000 Total energy: -377.878770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.878770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.935479 (E_RNA) where: Base-Base interactions energy: -256.639 where: short stacking energy: -108.588 Base-Backbone interact. energy: -0.079 local terms energy: -121.216901 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -35.045 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: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -366.926743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.926743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.993843 (E_RNA) where: Base-Base interactions energy: -250.815 where: short stacking energy: -113.112 Base-Backbone interact. energy: -0.013 local terms energy: -116.165400 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -32.777 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: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -362.291476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.291476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.476760 (E_RNA) where: Base-Base interactions energy: -249.044 where: short stacking energy: -115.562 Base-Backbone interact. energy: -0.286 local terms energy: -113.147257 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -347.107594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.107594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.343918 (E_RNA) where: Base-Base interactions energy: -240.852 where: short stacking energy: -96.828 Base-Backbone interact. energy: 3.705 local terms energy: -110.197531 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -29.025 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: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -346.393033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.393033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.443273 (E_RNA) where: Base-Base interactions energy: -238.882 where: short stacking energy: -105.212 Base-Backbone interact. energy: -0.315 local terms energy: -107.246200 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -35.270 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: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -335.777701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.777701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.209568 (E_RNA) where: Base-Base interactions energy: -224.180 where: short stacking energy: -100.892 Base-Backbone interact. energy: -0.260 local terms energy: -111.769805 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -29.219 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -337.851584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.851584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.362533 (E_RNA) where: Base-Base interactions energy: -234.530 where: short stacking energy: -98.880 Base-Backbone interact. energy: -0.415 local terms energy: -103.417466 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -30.385 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: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -296.237989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.237989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.184119 (E_RNA) where: Base-Base interactions energy: -204.639 where: short stacking energy: -91.416 Base-Backbone interact. energy: -0.022 local terms energy: -92.523362 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -394.144097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.144097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.264184 (E_RNA) where: Base-Base interactions energy: -265.560 where: short stacking energy: -124.233 Base-Backbone interact. energy: -0.000 local terms energy: -128.704156 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -37.628 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: 353 Temperature: 0.950000 Total energy: -388.521983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.521983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.620521 (E_RNA) where: Base-Base interactions energy: -269.877 where: short stacking energy: -124.531 Base-Backbone interact. energy: -0.098 local terms energy: -118.645914 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -34.675 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: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -372.696791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.696791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.832330 (E_RNA) where: Base-Base interactions energy: -263.542 where: short stacking energy: -117.868 Base-Backbone interact. energy: -0.787 local terms energy: -108.502744 where: bonds (distance) C4'-P energy: -11.719 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -34.152 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: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -369.185891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.185891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.403122 (E_RNA) where: Base-Base interactions energy: -254.078 where: short stacking energy: -106.256 Base-Backbone interact. energy: -0.750 local terms energy: -114.575846 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -35.782 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: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -370.357541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.357541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.633783 (E_RNA) where: Base-Base interactions energy: -249.247 where: short stacking energy: -112.132 Base-Backbone interact. energy: 0.096 local terms energy: -121.483097 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -33.016 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -359.997306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.997306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.252595 (E_RNA) where: Base-Base interactions energy: -237.541 where: short stacking energy: -110.507 Base-Backbone interact. energy: -0.164 local terms energy: -122.547734 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -35.122 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: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -360.918630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.918630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.106078 (E_RNA) where: Base-Base interactions energy: -248.147 where: short stacking energy: -113.118 Base-Backbone interact. energy: -0.498 local terms energy: -112.461024 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -329.571252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.571252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.135824 (E_RNA) where: Base-Base interactions energy: -233.606 where: short stacking energy: -99.598 Base-Backbone interact. energy: -0.236 local terms energy: -96.293762 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -26.895 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -327.850749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.850749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.321217 (E_RNA) where: Base-Base interactions energy: -222.556 where: short stacking energy: -100.215 Base-Backbone interact. energy: -0.011 local terms energy: -105.754487 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -27.552 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -322.701383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.701383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.801954 (E_RNA) where: Base-Base interactions energy: -222.176 where: short stacking energy: -95.244 Base-Backbone interact. energy: -0.004 local terms energy: -100.622216 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -28.102 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -383.631105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.631105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.722158 (E_RNA) where: Base-Base interactions energy: -257.550 where: short stacking energy: -123.070 Base-Backbone interact. energy: -0.120 local terms energy: -126.051448 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -33.345 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: 354 Temperature: 0.950000 Total energy: -386.928981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.928981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.153245 (E_RNA) where: Base-Base interactions energy: -261.351 where: short stacking energy: -116.255 Base-Backbone interact. energy: -0.234 local terms energy: -125.567963 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -38.007 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: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -375.016104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.016104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.527162 (E_RNA) where: Base-Base interactions energy: -262.484 where: short stacking energy: -116.866 Base-Backbone interact. energy: -1.529 local terms energy: -111.514291 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -35.687 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: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -367.834061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.834061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.989832 (E_RNA) where: Base-Base interactions energy: -249.741 where: short stacking energy: -107.953 Base-Backbone interact. energy: -0.044 local terms energy: -118.205095 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -34.617 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: 354 Temperature: 1.100000 Total energy: -368.687919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.687919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.735279 (E_RNA) where: Base-Base interactions energy: -254.708 where: short stacking energy: -114.040 Base-Backbone interact. energy: -0.322 local terms energy: -113.705208 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -35.122 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: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -356.438580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.438580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.690286 (E_RNA) where: Base-Base interactions energy: -248.393 where: short stacking energy: -112.658 Base-Backbone interact. energy: -0.031 local terms energy: -108.266530 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -32.012 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: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -351.922746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.922746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.321426 (E_RNA) where: Base-Base interactions energy: -243.042 where: short stacking energy: -104.334 Base-Backbone interact. energy: -0.579 local terms energy: -108.700698 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -31.959 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -351.997593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.997593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.260168 (E_RNA) where: Base-Base interactions energy: -250.527 where: short stacking energy: -89.020 Base-Backbone interact. energy: -0.692 local terms energy: -101.041201 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -345.653551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.653551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.811783 (E_RNA) where: Base-Base interactions energy: -240.741 where: short stacking energy: -109.627 Base-Backbone interact. energy: 1.151 local terms energy: -106.221854 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -28.121 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: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -325.583377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.583377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.131614 (E_RNA) where: Base-Base interactions energy: -229.980 where: short stacking energy: -107.770 Base-Backbone interact. energy: -0.064 local terms energy: -96.088456 where: bonds (distance) C4'-P energy: -11.492 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -29.740 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: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -399.345528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.345528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.401949 (E_RNA) where: Base-Base interactions energy: -274.984 where: short stacking energy: -124.599 Base-Backbone interact. energy: -0.001 local terms energy: -124.416579 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -34.210 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: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -388.696254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.696254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.717587 (E_RNA) where: Base-Base interactions energy: -266.094 where: short stacking energy: -118.669 Base-Backbone interact. energy: -0.001 local terms energy: -122.622893 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -36.532 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: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -370.173745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.173745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.217170 (E_RNA) where: Base-Base interactions energy: -255.100 where: short stacking energy: -107.710 Base-Backbone interact. energy: -2.274 local terms energy: -112.843014 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -35.848 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: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -368.008045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.008045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.201735 (E_RNA) where: Base-Base interactions energy: -246.981 where: short stacking energy: -111.142 Base-Backbone interact. energy: -0.042 local terms energy: -121.179307 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -364.577618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.577618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.770806 (E_RNA) where: Base-Base interactions energy: -253.099 where: short stacking energy: -106.702 Base-Backbone interact. energy: -0.527 local terms energy: -111.144343 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -346.693788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.693788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.107015 (E_RNA) where: Base-Base interactions energy: -234.025 where: short stacking energy: -92.422 Base-Backbone interact. energy: -0.991 local terms energy: -112.091019 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -27.557 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: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -348.592893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.592893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.118874 (E_RNA) where: Base-Base interactions energy: -233.421 where: short stacking energy: -104.253 Base-Backbone interact. energy: -0.047 local terms energy: -115.650759 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -324.911834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.911834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.063088 (E_RNA) where: Base-Base interactions energy: -219.673 where: short stacking energy: -91.577 Base-Backbone interact. energy: 0.069 local terms energy: -105.458651 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -22.797 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: 355 Temperature: 1.300000 Total energy: -330.399639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.399639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.981282 (E_RNA) where: Base-Base interactions energy: -223.407 where: short stacking energy: -96.602 Base-Backbone interact. energy: -1.171 local terms energy: -106.403961 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -30.063 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -330.803636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.803636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.054987 (E_RNA) where: Base-Base interactions energy: -231.157 where: short stacking energy: -102.609 Base-Backbone interact. energy: -0.591 local terms energy: -99.306376 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -396.757663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.757663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.134986 (E_RNA) where: Base-Base interactions energy: -272.827 where: short stacking energy: -125.523 Base-Backbone interact. energy: -0.159 local terms energy: -124.148083 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -36.154 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: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -386.549993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.549993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.008357 (E_RNA) where: Base-Base interactions energy: -255.045 where: short stacking energy: -116.868 Base-Backbone interact. energy: -1.024 local terms energy: -130.939396 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -37.945 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: 356 Temperature: 1.000000 Total energy: -390.073819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.073819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.107537 (E_RNA) where: Base-Base interactions energy: -265.142 where: short stacking energy: -113.017 Base-Backbone interact. energy: -0.033 local terms energy: -124.932725 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -368.116020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.116020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.342172 (E_RNA) where: Base-Base interactions energy: -249.412 where: short stacking energy: -115.375 Base-Backbone interact. energy: -0.145 local terms energy: -118.784600 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -35.206 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: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -365.314740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.314740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.420631 (E_RNA) where: Base-Base interactions energy: -243.769 where: short stacking energy: -107.686 Base-Backbone interact. energy: -0.302 local terms energy: -121.349400 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -349.936989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.936989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.475300 (E_RNA) where: Base-Base interactions energy: -246.732 where: short stacking energy: -107.865 Base-Backbone interact. energy: -0.057 local terms energy: -103.685681 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -346.257294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.257294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.302709 (E_RNA) where: Base-Base interactions energy: -240.519 where: short stacking energy: -112.356 Base-Backbone interact. energy: -0.044 local terms energy: -105.739963 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -32.661 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: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -333.927678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.927678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.235667 (E_RNA) where: Base-Base interactions energy: -215.600 where: short stacking energy: -95.323 Base-Backbone interact. energy: -0.067 local terms energy: -118.567678 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -32.331 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: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -338.544057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.544057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.065657 (E_RNA) where: Base-Base interactions energy: -236.598 where: short stacking energy: -104.225 Base-Backbone interact. energy: -0.002 local terms energy: -102.465666 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -32.191 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -319.156184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.156184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.771835 (E_RNA) where: Base-Base interactions energy: -218.665 where: short stacking energy: -90.058 Base-Backbone interact. energy: 0.030 local terms energy: -101.136971 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -28.653 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -401.022999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.022999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.235047 (E_RNA) where: Base-Base interactions energy: -269.943 where: short stacking energy: -123.656 Base-Backbone interact. energy: -0.079 local terms energy: -131.212857 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -36.675 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: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -388.783615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.783615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.957745 (E_RNA) where: Base-Base interactions energy: -264.074 where: short stacking energy: -117.950 Base-Backbone interact. energy: -0.025 local terms energy: -124.858507 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -368.357952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.357952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.719800 (E_RNA) where: Base-Base interactions energy: -248.759 where: short stacking energy: -107.919 Base-Backbone interact. energy: -0.010 local terms energy: -119.951520 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -32.023 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: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -369.845362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.845362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.865704 (E_RNA) where: Base-Base interactions energy: -249.785 where: short stacking energy: -104.610 Base-Backbone interact. energy: -0.007 local terms energy: -120.073987 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -361.727407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.727407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.855392 (E_RNA) where: Base-Base interactions energy: -242.151 where: short stacking energy: -108.613 Base-Backbone interact. energy: -0.116 local terms energy: -119.587978 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -34.641 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -348.132429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.132429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.325730 (E_RNA) where: Base-Base interactions energy: -236.437 where: short stacking energy: -104.472 Base-Backbone interact. energy: -0.012 local terms energy: -111.876424 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -30.261 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -340.319553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.319553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.620178 (E_RNA) where: Base-Base interactions energy: -231.082 where: short stacking energy: -99.746 Base-Backbone interact. energy: -0.331 local terms energy: -109.206964 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -333.090786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.090786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.322446 (E_RNA) where: Base-Base interactions energy: -234.210 where: short stacking energy: -97.427 Base-Backbone interact. energy: -0.547 local terms energy: -98.565358 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -27.985 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: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -333.564596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.564596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.108666 (E_RNA) where: Base-Base interactions energy: -228.032 where: short stacking energy: -96.036 Base-Backbone interact. energy: -0.184 local terms energy: -105.892423 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -32.862 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: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -331.107933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.107933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.413362 (E_RNA) where: Base-Base interactions energy: -224.125 where: short stacking energy: -98.353 Base-Backbone interact. energy: -0.181 local terms energy: -107.107145 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -32.725 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -389.622086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.622086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.756942 (E_RNA) where: Base-Base interactions energy: -265.377 where: short stacking energy: -125.626 Base-Backbone interact. energy: -0.702 local terms energy: -123.677589 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -382.619024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.619024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.765767 (E_RNA) where: Base-Base interactions energy: -260.241 where: short stacking energy: -118.660 Base-Backbone interact. energy: -0.043 local terms energy: -122.481950 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -35.483 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: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -388.405582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.405582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.524163 (E_RNA) where: Base-Base interactions energy: -268.032 where: short stacking energy: -121.642 Base-Backbone interact. energy: -0.270 local terms energy: -120.222905 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -369.492158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.492158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.730985 (E_RNA) where: Base-Base interactions energy: -247.714 where: short stacking energy: -110.694 Base-Backbone interact. energy: -1.406 local terms energy: -120.611417 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -34.105 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -358.473192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.473192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.644707 (E_RNA) where: Base-Base interactions energy: -237.309 where: short stacking energy: -109.741 Base-Backbone interact. energy: -0.120 local terms energy: -121.216151 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -34.196 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: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -365.680779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.680779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.773841 (E_RNA) where: Base-Base interactions energy: -247.234 where: short stacking energy: -112.950 Base-Backbone interact. energy: -0.076 local terms energy: -118.463125 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -35.090 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: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -345.908933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.908933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.219934 (E_RNA) where: Base-Base interactions energy: -243.712 where: short stacking energy: -103.373 Base-Backbone interact. energy: -0.331 local terms energy: -102.177580 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -30.814 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -334.374946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.374946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.580022 (E_RNA) where: Base-Base interactions energy: -235.553 where: short stacking energy: -103.607 Base-Backbone interact. energy: -0.909 local terms energy: -98.117810 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -29.297 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: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -337.171140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.171140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.495702 (E_RNA) where: Base-Base interactions energy: -234.297 where: short stacking energy: -108.198 Base-Backbone interact. energy: -0.120 local terms energy: -103.078116 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -330.813042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.813042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.243216 (E_RNA) where: Base-Base interactions energy: -233.965 where: short stacking energy: -101.206 Base-Backbone interact. energy: -0.595 local terms energy: -96.683347 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -31.746 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: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -380.378025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.378025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.659388 (E_RNA) where: Base-Base interactions energy: -251.585 where: short stacking energy: -115.630 Base-Backbone interact. energy: -0.224 local terms energy: -128.850565 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -33.944 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: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -380.669350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.669350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.730316 (E_RNA) where: Base-Base interactions energy: -266.105 where: short stacking energy: -115.654 Base-Backbone interact. energy: -0.002 local terms energy: -114.623408 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -32.765 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: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -378.986716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.986716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.055820 (E_RNA) where: Base-Base interactions energy: -262.020 where: short stacking energy: -114.704 Base-Backbone interact. energy: -0.798 local terms energy: -116.237137 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -33.702 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: 359 Temperature: 1.050000 Total energy: -366.965548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.965548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.145071 (E_RNA) where: Base-Base interactions energy: -254.465 where: short stacking energy: -113.489 Base-Backbone interact. energy: -1.389 local terms energy: -111.291259 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -369.865690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.865690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.105429 (E_RNA) where: Base-Base interactions energy: -251.933 where: short stacking energy: -114.989 Base-Backbone interact. energy: 0.118 local terms energy: -118.290977 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -35.429 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: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -358.142813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.142813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.422374 (E_RNA) where: Base-Base interactions energy: -242.983 where: short stacking energy: -103.344 Base-Backbone interact. energy: -0.006 local terms energy: -115.432942 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -28.100 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -358.166716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.166716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.525698 (E_RNA) where: Base-Base interactions energy: -244.798 where: short stacking energy: -108.541 Base-Backbone interact. energy: -0.062 local terms energy: -113.666277 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -36.301 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: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -336.725365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.725365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.043143 (E_RNA) where: Base-Base interactions energy: -234.994 where: short stacking energy: -107.008 Base-Backbone interact. energy: 1.283 local terms energy: -103.332362 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -31.939 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: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -338.436226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.436226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.966039 (E_RNA) where: Base-Base interactions energy: -226.159 where: short stacking energy: -99.558 Base-Backbone interact. energy: -0.054 local terms energy: -112.753338 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -28.310 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -322.988208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.988208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.354602 (E_RNA) where: Base-Base interactions energy: -214.097 where: short stacking energy: -97.368 Base-Backbone interact. energy: -0.014 local terms energy: -109.242896 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -31.118 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: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -394.969964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.969964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.180908 (E_RNA) where: Base-Base interactions energy: -269.137 where: short stacking energy: -120.864 Base-Backbone interact. energy: -1.569 local terms energy: -124.475395 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -39.097 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: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -377.436403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.436403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.457837 (E_RNA) where: Base-Base interactions energy: -262.135 where: short stacking energy: -118.647 Base-Backbone interact. energy: 0.100 local terms energy: -115.422958 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -34.371 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: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -383.027516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.027516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.190059 (E_RNA) where: Base-Base interactions energy: -262.318 where: short stacking energy: -119.429 Base-Backbone interact. energy: -0.052 local terms energy: -120.819142 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -37.563 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: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -372.482238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.482238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.548456 (E_RNA) where: Base-Base interactions energy: -254.432 where: short stacking energy: -114.648 Base-Backbone interact. energy: -0.010 local terms energy: -118.106286 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -34.725 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: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -375.291027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.291027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.516629 (E_RNA) where: Base-Base interactions energy: -243.984 where: short stacking energy: -112.942 Base-Backbone interact. energy: -0.575 local terms energy: -130.957568 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -35.971 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: 360 Temperature: 1.150000 Total energy: -356.203386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.203386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.618364 (E_RNA) where: Base-Base interactions energy: -239.099 where: short stacking energy: -104.913 Base-Backbone interact. energy: -0.019 local terms energy: -117.500063 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -31.544 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -352.449580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.449580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.646908 (E_RNA) where: Base-Base interactions energy: -238.539 where: short stacking energy: -97.096 Base-Backbone interact. energy: -0.688 local terms energy: -113.419359 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -348.290560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.290560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.461934 (E_RNA) where: Base-Base interactions energy: -234.234 where: short stacking energy: -106.547 Base-Backbone interact. energy: -0.135 local terms energy: -114.093588 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -30.908 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -341.456563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.456563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.910844 (E_RNA) where: Base-Base interactions energy: -224.115 where: short stacking energy: -99.029 Base-Backbone interact. energy: -0.323 local terms energy: -117.473085 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -320.042340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.042340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.585241 (E_RNA) where: Base-Base interactions energy: -223.026 where: short stacking energy: -95.361 Base-Backbone interact. energy: 1.438 local terms energy: -98.997493 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -24.081 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -398.555038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.555038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.885736 (E_RNA) where: Base-Base interactions energy: -271.400 where: short stacking energy: -125.552 Base-Backbone interact. energy: -0.896 local terms energy: -126.590217 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -36.812 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: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -394.117965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.117965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.369326 (E_RNA) where: Base-Base interactions energy: -269.808 where: short stacking energy: -124.837 Base-Backbone interact. energy: -0.008 local terms energy: -124.552836 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -385.355328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.355328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.408471 (E_RNA) where: Base-Base interactions energy: -268.378 where: short stacking energy: -114.021 Base-Backbone interact. energy: -0.399 local terms energy: -116.631225 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -373.241072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.241072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.396704 (E_RNA) where: Base-Base interactions energy: -255.110 where: short stacking energy: -113.691 Base-Backbone interact. energy: -0.009 local terms energy: -118.277906 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -34.266 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: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -358.729592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.729592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.790134 (E_RNA) where: Base-Base interactions energy: -243.934 where: short stacking energy: -98.006 Base-Backbone interact. energy: 2.773 local terms energy: -117.629041 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -32.614 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -362.599685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.599685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.740828 (E_RNA) where: Base-Base interactions energy: -245.917 where: short stacking energy: -107.932 Base-Backbone interact. energy: -0.706 local terms energy: -116.117905 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -360.052999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.052999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.069355 (E_RNA) where: Base-Base interactions energy: -250.930 where: short stacking energy: -114.512 Base-Backbone interact. energy: -0.173 local terms energy: -108.966621 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -35.370 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -330.328710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.328710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.749496 (E_RNA) where: Base-Base interactions energy: -220.707 where: short stacking energy: -92.927 Base-Backbone interact. energy: -0.323 local terms energy: -109.719051 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -29.094 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: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -329.670290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.670290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.830933 (E_RNA) where: Base-Base interactions energy: -228.242 where: short stacking energy: -97.847 Base-Backbone interact. energy: -0.514 local terms energy: -101.074522 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -12.702 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -30.572 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -322.061264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.061264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.423303 (E_RNA) where: Base-Base interactions energy: -221.438 where: short stacking energy: -100.413 Base-Backbone interact. energy: 0.086 local terms energy: -101.071569 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -30.163 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -392.245693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.245693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.371342 (E_RNA) where: Base-Base interactions energy: -267.068 where: short stacking energy: -125.944 Base-Backbone interact. energy: -0.593 local terms energy: -124.709888 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -383.747741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.747741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.781469 (E_RNA) where: Base-Base interactions energy: -266.848 where: short stacking energy: -122.228 Base-Backbone interact. energy: -0.646 local terms energy: -116.286672 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -381.112957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.112957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.239194 (E_RNA) where: Base-Base interactions energy: -264.688 where: short stacking energy: -117.076 Base-Backbone interact. energy: -0.696 local terms energy: -115.854978 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -36.866 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: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -371.112535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.112535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.389231 (E_RNA) where: Base-Base interactions energy: -251.461 where: short stacking energy: -120.334 Base-Backbone interact. energy: -0.002 local terms energy: -119.925957 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -37.331 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: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -374.310827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.310827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.437625 (E_RNA) where: Base-Base interactions energy: -256.860 where: short stacking energy: -119.519 Base-Backbone interact. energy: -0.424 local terms energy: -117.153220 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -352.024015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.024015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.228137 (E_RNA) where: Base-Base interactions energy: -242.463 where: short stacking energy: -99.135 Base-Backbone interact. energy: -0.027 local terms energy: -109.737787 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -353.786229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.786229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.259797 (E_RNA) where: Base-Base interactions energy: -243.794 where: short stacking energy: -109.966 Base-Backbone interact. energy: -0.647 local terms energy: -109.818748 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -33.388 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: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -334.929987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.929987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.995460 (E_RNA) where: Base-Base interactions energy: -231.587 where: short stacking energy: -92.568 Base-Backbone interact. energy: -0.402 local terms energy: -103.006004 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -327.576376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.576376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.099890 (E_RNA) where: Base-Base interactions energy: -220.377 where: short stacking energy: -92.006 Base-Backbone interact. energy: 0.356 local terms energy: -108.078785 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -321.023265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.023265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.350218 (E_RNA) where: Base-Base interactions energy: -215.755 where: short stacking energy: -95.073 Base-Backbone interact. energy: -0.004 local terms energy: -105.591595 where: bonds (distance) C4'-P energy: -10.891 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -32.251 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -399.157689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.157689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.269877 (E_RNA) where: Base-Base interactions energy: -268.006 where: short stacking energy: -118.871 Base-Backbone interact. energy: -0.527 local terms energy: -130.737422 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -378.274591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.274591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.613328 (E_RNA) where: Base-Base interactions energy: -254.817 where: short stacking energy: -117.733 Base-Backbone interact. energy: -0.787 local terms energy: -123.009162 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -375.447225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.447225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.726273 (E_RNA) where: Base-Base interactions energy: -263.884 where: short stacking energy: -110.205 Base-Backbone interact. energy: 0.392 local terms energy: -112.234609 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -380.155809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.155809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.253521 (E_RNA) where: Base-Base interactions energy: -262.652 where: short stacking energy: -124.937 Base-Backbone interact. energy: -0.501 local terms energy: -117.100098 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -363.038547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.038547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.127333 (E_RNA) where: Base-Base interactions energy: -250.622 where: short stacking energy: -108.632 Base-Backbone interact. energy: -0.022 local terms energy: -112.483982 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -366.021204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.021204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.162730 (E_RNA) where: Base-Base interactions energy: -248.734 where: short stacking energy: -110.536 Base-Backbone interact. energy: -0.013 local terms energy: -117.415922 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -343.511848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.511848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.919523 (E_RNA) where: Base-Base interactions energy: -236.904 where: short stacking energy: -103.786 Base-Backbone interact. energy: -1.373 local terms energy: -105.642978 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -32.456 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -348.355869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.355869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.617808 (E_RNA) where: Base-Base interactions energy: -243.756 where: short stacking energy: -112.993 Base-Backbone interact. energy: -0.383 local terms energy: -104.478805 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -32.393 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -342.202363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.202363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.368084 (E_RNA) where: Base-Base interactions energy: -237.995 where: short stacking energy: -100.736 Base-Backbone interact. energy: -0.304 local terms energy: -104.069973 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -29.359 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: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -328.201056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.201056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.542657 (E_RNA) where: Base-Base interactions energy: -221.732 where: short stacking energy: -95.691 Base-Backbone interact. energy: -0.445 local terms energy: -106.365926 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -29.187 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -387.795744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.795744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.861512 (E_RNA) where: Base-Base interactions energy: -269.119 where: short stacking energy: -120.164 Base-Backbone interact. energy: -0.078 local terms energy: -118.664187 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -34.090 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: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -387.365471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.365471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.577817 (E_RNA) where: Base-Base interactions energy: -263.685 where: short stacking energy: -112.078 Base-Backbone interact. energy: -0.257 local terms energy: -123.635908 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -35.033 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: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -374.209981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.209981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.450151 (E_RNA) where: Base-Base interactions energy: -251.491 where: short stacking energy: -108.440 Base-Backbone interact. energy: -0.004 local terms energy: -122.955011 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -34.931 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: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -365.021415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.021415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.135914 (E_RNA) where: Base-Base interactions energy: -251.509 where: short stacking energy: -107.337 Base-Backbone interact. energy: -0.281 local terms energy: -113.345965 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -33.082 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: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -360.419426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.419426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.780632 (E_RNA) where: Base-Base interactions energy: -249.084 where: short stacking energy: -104.404 Base-Backbone interact. energy: -0.400 local terms energy: -111.296374 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -32.953 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -351.037322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.037322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.214571 (E_RNA) where: Base-Base interactions energy: -242.540 where: short stacking energy: -103.947 Base-Backbone interact. energy: -0.104 local terms energy: -108.569679 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -28.616 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: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -353.409950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.409950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.764439 (E_RNA) where: Base-Base interactions energy: -241.371 where: short stacking energy: -111.309 Base-Backbone interact. energy: -0.056 local terms energy: -112.337400 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -32.042 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -334.817187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.817187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.956469 (E_RNA) where: Base-Base interactions energy: -226.892 where: short stacking energy: -95.450 Base-Backbone interact. energy: -0.162 local terms energy: -107.902457 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -30.530 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -323.773006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.773006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.140980 (E_RNA) where: Base-Base interactions energy: -218.387 where: short stacking energy: -93.227 Base-Backbone interact. energy: -0.143 local terms energy: -105.611151 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -25.197 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: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -329.556235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.556235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.866319 (E_RNA) where: Base-Base interactions energy: -232.536 where: short stacking energy: -101.852 Base-Backbone interact. energy: -0.390 local terms energy: -96.940531 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -11.772 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -29.626 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: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -390.977155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.977155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.066748 (E_RNA) where: Base-Base interactions energy: -263.174 where: short stacking energy: -117.254 Base-Backbone interact. energy: -0.001 local terms energy: -127.891520 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -391.865284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.865284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.226775 (E_RNA) where: Base-Base interactions energy: -273.170 where: short stacking energy: -121.768 Base-Backbone interact. energy: -0.010 local terms energy: -119.046695 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -37.596 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: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -383.857496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.857496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.216676 (E_RNA) where: Base-Base interactions energy: -255.407 where: short stacking energy: -115.933 Base-Backbone interact. energy: -0.353 local terms energy: -128.456790 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -371.149717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.149717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.273665 (E_RNA) where: Base-Base interactions energy: -248.374 where: short stacking energy: -109.940 Base-Backbone interact. energy: -0.628 local terms energy: -122.271693 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -361.987488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.987488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.049903 (E_RNA) where: Base-Base interactions energy: -247.020 where: short stacking energy: -111.303 Base-Backbone interact. energy: -0.046 local terms energy: -114.983478 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -32.976 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: 365 Temperature: 1.150000 Total energy: -373.572601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.572601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.657286 (E_RNA) where: Base-Base interactions energy: -256.624 where: short stacking energy: -119.296 Base-Backbone interact. energy: -0.008 local terms energy: -117.024680 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -361.387784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.387784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.900976 (E_RNA) where: Base-Base interactions energy: -240.173 where: short stacking energy: -107.152 Base-Backbone interact. energy: -1.138 local terms energy: -120.589677 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -35.173 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: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -346.034036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.034036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.454834 (E_RNA) where: Base-Base interactions energy: -239.010 where: short stacking energy: -103.691 Base-Backbone interact. energy: -0.002 local terms energy: -107.442714 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -28.716 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: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -340.157296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.157296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.540865 (E_RNA) where: Base-Base interactions energy: -229.788 where: short stacking energy: -101.261 Base-Backbone interact. energy: -0.010 local terms energy: -110.743670 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -315.706413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.706413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.697513 (E_RNA) where: Base-Base interactions energy: -212.223 where: short stacking energy: -96.925 Base-Backbone interact. energy: -0.423 local terms energy: -104.051339 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -405.710170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.710170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.806452 (E_RNA) where: Base-Base interactions energy: -273.320 where: short stacking energy: -127.369 Base-Backbone interact. energy: -0.059 local terms energy: -132.427531 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -38.009 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: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -387.287481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.287481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.474666 (E_RNA) where: Base-Base interactions energy: -261.464 where: short stacking energy: -118.744 Base-Backbone interact. energy: -0.960 local terms energy: -125.051222 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -36.871 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: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -384.840435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.840435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.968765 (E_RNA) where: Base-Base interactions energy: -260.104 where: short stacking energy: -117.834 Base-Backbone interact. energy: 0.277 local terms energy: -125.141934 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -374.592470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.592470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.658339 (E_RNA) where: Base-Base interactions energy: -256.621 where: short stacking energy: -115.105 Base-Backbone interact. energy: -0.389 local terms energy: -117.648029 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -35.389 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: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -356.880022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.880022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.140043 (E_RNA) where: Base-Base interactions energy: -233.166 where: short stacking energy: -96.988 Base-Backbone interact. energy: -0.687 local terms energy: -123.287054 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -362.346187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.346187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.519106 (E_RNA) where: Base-Base interactions energy: -242.721 where: short stacking energy: -113.261 Base-Backbone interact. energy: -0.197 local terms energy: -119.601485 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -352.989667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.989667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.139805 (E_RNA) where: Base-Base interactions energy: -235.361 where: short stacking energy: -107.960 Base-Backbone interact. energy: -1.338 local terms energy: -116.440640 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -337.893046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.893046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.543977 (E_RNA) where: Base-Base interactions energy: -240.242 where: short stacking energy: -102.295 Base-Backbone interact. energy: -0.208 local terms energy: -98.094116 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -28.449 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -340.796443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.796443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.176695 (E_RNA) where: Base-Base interactions energy: -230.569 where: short stacking energy: -102.473 Base-Backbone interact. energy: -0.645 local terms energy: -109.963064 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -32.441 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -329.979497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.979497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.238749 (E_RNA) where: Base-Base interactions energy: -227.564 where: short stacking energy: -92.350 Base-Backbone interact. energy: -0.233 local terms energy: -102.441259 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -28.287 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -389.289175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.289175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.601267 (E_RNA) where: Base-Base interactions energy: -261.414 where: short stacking energy: -115.889 Base-Backbone interact. energy: -0.183 local terms energy: -128.004581 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -37.213 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: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -391.616039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.616039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.681573 (E_RNA) where: Base-Base interactions energy: -270.709 where: short stacking energy: -123.159 Base-Backbone interact. energy: -0.601 local terms energy: -120.372070 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -35.657 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: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -382.194865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.194865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.262531 (E_RNA) where: Base-Base interactions energy: -252.180 where: short stacking energy: -113.246 Base-Backbone interact. energy: -0.091 local terms energy: -129.992515 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -34.158 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: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -377.056466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.056466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.175771 (E_RNA) where: Base-Base interactions energy: -256.722 where: short stacking energy: -115.464 Base-Backbone interact. energy: -0.027 local terms energy: -120.426454 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -35.979 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: 367 Temperature: 1.100000 Total energy: -362.760406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.760406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.108907 (E_RNA) where: Base-Base interactions energy: -251.949 where: short stacking energy: -103.457 Base-Backbone interact. energy: -0.048 local terms energy: -111.111718 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -32.983 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: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -360.865911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.865911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.166009 (E_RNA) where: Base-Base interactions energy: -247.055 where: short stacking energy: -113.307 Base-Backbone interact. energy: -0.457 local terms energy: -113.653294 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -33.051 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -347.198611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.198611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.369715 (E_RNA) where: Base-Base interactions energy: -236.051 where: short stacking energy: -109.240 Base-Backbone interact. energy: -0.301 local terms energy: -111.017614 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -33.159 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -337.672165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.672165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.357044 (E_RNA) where: Base-Base interactions energy: -226.735 where: short stacking energy: -95.982 Base-Backbone interact. energy: -0.020 local terms energy: -111.601889 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -29.381 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: 367 Temperature: 1.300000 Total energy: -332.802259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.802259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.190220 (E_RNA) where: Base-Base interactions energy: -226.333 where: short stacking energy: -101.305 Base-Backbone interact. energy: -0.050 local terms energy: -106.806982 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -30.605 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: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -331.708054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.708054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.883922 (E_RNA) where: Base-Base interactions energy: -225.359 where: short stacking energy: -96.145 Base-Backbone interact. energy: -0.050 local terms energy: -106.475232 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -31.846 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: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -383.451097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.451097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.689103 (E_RNA) where: Base-Base interactions energy: -254.685 where: short stacking energy: -120.309 Base-Backbone interact. energy: 0.668 local terms energy: -129.671788 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -32.131 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -393.622011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.622011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.655896 (E_RNA) where: Base-Base interactions energy: -263.554 where: short stacking energy: -121.970 Base-Backbone interact. energy: -0.292 local terms energy: -129.809961 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -36.029 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: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -372.504518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.504518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.652381 (E_RNA) where: Base-Base interactions energy: -258.839 where: short stacking energy: -117.494 Base-Backbone interact. energy: -0.070 local terms energy: -113.743375 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -371.445842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.445842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.666950 (E_RNA) where: Base-Base interactions energy: -252.048 where: short stacking energy: -116.070 Base-Backbone interact. energy: -0.358 local terms energy: -119.261461 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -34.372 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: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -364.126044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.126044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.209883 (E_RNA) where: Base-Base interactions energy: -253.453 where: short stacking energy: -112.439 Base-Backbone interact. energy: 1.848 local terms energy: -112.605647 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -31.762 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -353.768760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.768760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.245724 (E_RNA) where: Base-Base interactions energy: -242.061 where: short stacking energy: -106.044 Base-Backbone interact. energy: -0.010 local terms energy: -112.175535 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -33.017 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -362.717784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.717784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.175885 (E_RNA) where: Base-Base interactions energy: -248.636 where: short stacking energy: -103.543 Base-Backbone interact. energy: -0.576 local terms energy: -113.964524 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -35.208 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: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -324.963343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.963343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.295357 (E_RNA) where: Base-Base interactions energy: -222.007 where: short stacking energy: -96.398 Base-Backbone interact. energy: 0.957 local terms energy: -104.245681 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -30.220 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -329.566845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.566845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.360250 (E_RNA) where: Base-Base interactions energy: -218.440 where: short stacking energy: -93.897 Base-Backbone interact. energy: -0.159 local terms energy: -111.761228 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -30.931 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: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -319.528545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.528545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.983215 (E_RNA) where: Base-Base interactions energy: -210.745 where: short stacking energy: -92.487 Base-Backbone interact. energy: -0.004 local terms energy: -109.234359 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -29.585 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: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -392.848252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.848252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.992629 (E_RNA) where: Base-Base interactions energy: -276.652 where: short stacking energy: -119.162 Base-Backbone interact. energy: -0.004 local terms energy: -116.336942 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -391.838411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.838411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.125578 (E_RNA) where: Base-Base interactions energy: -267.688 where: short stacking energy: -123.291 Base-Backbone interact. energy: -1.775 local terms energy: -122.663435 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -377.629732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.629732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.659207 (E_RNA) where: Base-Base interactions energy: -260.858 where: short stacking energy: -116.933 Base-Backbone interact. energy: 2.221 local terms energy: -119.021440 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -33.460 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -368.646059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.646059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.716622 (E_RNA) where: Base-Base interactions energy: -257.170 where: short stacking energy: -113.656 Base-Backbone interact. energy: -0.002 local terms energy: -111.544369 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -33.827 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: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -377.000180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.000180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.178886 (E_RNA) where: Base-Base interactions energy: -257.010 where: short stacking energy: -110.147 Base-Backbone interact. energy: 0.104 local terms energy: -120.272980 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -33.239 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: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -342.058519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.058519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.751678 (E_RNA) where: Base-Base interactions energy: -229.130 where: short stacking energy: -105.006 Base-Backbone interact. energy: -0.504 local terms energy: -113.117328 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -345.336412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.336412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.890134 (E_RNA) where: Base-Base interactions energy: -230.853 where: short stacking energy: -106.611 Base-Backbone interact. energy: -0.003 local terms energy: -115.034152 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -323.205015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.205015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.585438 (E_RNA) where: Base-Base interactions energy: -220.226 where: short stacking energy: -89.420 Base-Backbone interact. energy: -0.703 local terms energy: -102.656248 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -335.239973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.239973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.475601 (E_RNA) where: Base-Base interactions energy: -237.259 where: short stacking energy: -99.258 Base-Backbone interact. energy: -0.104 local terms energy: -98.112965 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -29.407 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: 369 Temperature: 1.350000 Total energy: -328.607798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.607798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.178878 (E_RNA) where: Base-Base interactions energy: -227.744 where: short stacking energy: -91.524 Base-Backbone interact. energy: -1.372 local terms energy: -100.062495 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -389.881271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.881271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.117697 (E_RNA) where: Base-Base interactions energy: -257.620 where: short stacking energy: -119.729 Base-Backbone interact. energy: -0.926 local terms energy: -131.571165 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -37.362 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: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -387.173905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.173905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.483198 (E_RNA) where: Base-Base interactions energy: -263.571 where: short stacking energy: -124.849 Base-Backbone interact. energy: -0.592 local terms energy: -123.320485 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -379.273415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.273415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.340347 (E_RNA) where: Base-Base interactions energy: -255.662 where: short stacking energy: -116.864 Base-Backbone interact. energy: 0.786 local terms energy: -124.464414 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -36.827 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: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -369.988062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.988062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.344073 (E_RNA) where: Base-Base interactions energy: -249.642 where: short stacking energy: -115.633 Base-Backbone interact. energy: -0.045 local terms energy: -120.657651 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -362.117292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.117292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.168038 (E_RNA) where: Base-Base interactions energy: -249.399 where: short stacking energy: -109.956 Base-Backbone interact. energy: -2.346 local terms energy: -110.423413 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -33.738 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: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -359.370669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.370669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.371087 (E_RNA) where: Base-Base interactions energy: -238.356 where: short stacking energy: -106.255 Base-Backbone interact. energy: 1.254 local terms energy: -122.268805 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -345.242806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.242806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.423162 (E_RNA) where: Base-Base interactions energy: -236.444 where: short stacking energy: -95.947 Base-Backbone interact. energy: -0.052 local terms energy: -108.927516 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -31.392 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -324.415818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.415818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.117629 (E_RNA) where: Base-Base interactions energy: -222.686 where: short stacking energy: -97.218 Base-Backbone interact. energy: -0.030 local terms energy: -102.402594 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -26.055 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -340.852585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.852585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.900439 (E_RNA) where: Base-Base interactions energy: -237.502 where: short stacking energy: -99.142 Base-Backbone interact. energy: 0.309 local terms energy: -103.707537 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -11.151 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -28.603 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -325.266250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.266250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.347013 (E_RNA) where: Base-Base interactions energy: -225.127 where: short stacking energy: -101.821 Base-Backbone interact. energy: -0.203 local terms energy: -100.016977 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -30.365 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -395.162736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.162736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.360051 (E_RNA) where: Base-Base interactions energy: -274.576 where: short stacking energy: -121.976 Base-Backbone interact. energy: -0.240 local terms energy: -120.543893 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -36.893 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: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -393.483238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.483238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.483238 (E_RNA) where: Base-Base interactions energy: -271.396 where: short stacking energy: -126.000 Base-Backbone interact. energy: -0.239 local terms energy: -121.848319 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -372.912794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.912794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.308612 (E_RNA) where: Base-Base interactions energy: -248.498 where: short stacking energy: -111.469 Base-Backbone interact. energy: -0.084 local terms energy: -124.726664 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -33.814 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -377.879333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.879333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.938405 (E_RNA) where: Base-Base interactions energy: -261.300 where: short stacking energy: -120.775 Base-Backbone interact. energy: -0.130 local terms energy: -116.508218 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -350.934879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.934879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.037639 (E_RNA) where: Base-Base interactions energy: -244.269 where: short stacking energy: -102.795 Base-Backbone interact. energy: -0.691 local terms energy: -106.077907 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -30.024 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -362.577506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.577506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.646630 (E_RNA) where: Base-Base interactions energy: -249.442 where: short stacking energy: -106.710 Base-Backbone interact. energy: -0.821 local terms energy: -112.383505 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -340.824122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.824122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.002609 (E_RNA) where: Base-Base interactions energy: -228.257 where: short stacking energy: -105.787 Base-Backbone interact. energy: -0.604 local terms energy: -112.142226 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -33.853 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: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -340.482250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.482250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.632554 (E_RNA) where: Base-Base interactions energy: -225.556 where: short stacking energy: -98.235 Base-Backbone interact. energy: 0.146 local terms energy: -115.222236 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -34.323 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: 371 Temperature: 1.300000 Total energy: -330.874592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.874592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.970501 (E_RNA) where: Base-Base interactions energy: -234.257 where: short stacking energy: -104.697 Base-Backbone interact. energy: -0.267 local terms energy: -96.446345 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -11.667 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -32.328 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -327.412180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.412180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.794730 (E_RNA) where: Base-Base interactions energy: -228.679 where: short stacking energy: -104.108 Base-Backbone interact. energy: -0.415 local terms energy: -98.701147 where: bonds (distance) C4'-P energy: -11.476 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -30.348 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -399.228038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.228038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.253236 (E_RNA) where: Base-Base interactions energy: -270.455 where: short stacking energy: -124.575 Base-Backbone interact. energy: -0.356 local terms energy: -128.442640 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -36.323 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: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -386.866309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.866309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.238223 (E_RNA) where: Base-Base interactions energy: -260.500 where: short stacking energy: -114.376 Base-Backbone interact. energy: -0.039 local terms energy: -126.698613 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -373.113456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.113456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.401993 (E_RNA) where: Base-Base interactions energy: -253.510 where: short stacking energy: -111.291 Base-Backbone interact. energy: -0.007 local terms energy: -119.884364 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -31.447 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: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -370.537314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.537314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.867371 (E_RNA) where: Base-Base interactions energy: -251.192 where: short stacking energy: -114.289 Base-Backbone interact. energy: -0.642 local terms energy: -119.034125 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -374.702970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.702970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.737637 (E_RNA) where: Base-Base interactions energy: -255.980 where: short stacking energy: -111.156 Base-Backbone interact. energy: -0.002 local terms energy: -118.755608 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -36.979 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: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -364.650895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.650895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.690935 (E_RNA) where: Base-Base interactions energy: -246.021 where: short stacking energy: -109.442 Base-Backbone interact. energy: -0.004 local terms energy: -118.665503 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -35.187 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -347.381779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.381779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.009990 (E_RNA) where: Base-Base interactions energy: -235.400 where: short stacking energy: -107.528 Base-Backbone interact. energy: -0.027 local terms energy: -112.583140 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -351.278055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.278055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.443205 (E_RNA) where: Base-Base interactions energy: -237.459 where: short stacking energy: -101.569 Base-Backbone interact. energy: -0.535 local terms energy: -113.449276 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -31.170 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -321.920253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.920253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.311184 (E_RNA) where: Base-Base interactions energy: -226.813 where: short stacking energy: -93.594 Base-Backbone interact. energy: -0.479 local terms energy: -95.018862 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -321.311263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.311263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.520812 (E_RNA) where: Base-Base interactions energy: -225.981 where: short stacking energy: -93.458 Base-Backbone interact. energy: -0.358 local terms energy: -95.181238 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: -30.148 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -394.942893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.942893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.028661 (E_RNA) where: Base-Base interactions energy: -262.848 where: short stacking energy: -115.123 Base-Backbone interact. energy: -0.001 local terms energy: -132.180155 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -38.646 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: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -387.310304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.310304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.372846 (E_RNA) where: Base-Base interactions energy: -263.746 where: short stacking energy: -115.618 Base-Backbone interact. energy: 1.162 local terms energy: -124.789541 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -33.247 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: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -379.109062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.109062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.146948 (E_RNA) where: Base-Base interactions energy: -256.955 where: short stacking energy: -110.064 Base-Backbone interact. energy: -0.001 local terms energy: -122.191820 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -370.131725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.131725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.444256 (E_RNA) where: Base-Base interactions energy: -254.374 where: short stacking energy: -110.891 Base-Backbone interact. energy: -0.002 local terms energy: -116.067915 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -375.056574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.056574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.615016 (E_RNA) where: Base-Base interactions energy: -257.131 where: short stacking energy: -117.658 Base-Backbone interact. energy: -0.011 local terms energy: -118.473034 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -36.959 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: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -362.937108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.937108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.247126 (E_RNA) where: Base-Base interactions energy: -244.899 where: short stacking energy: -107.905 Base-Backbone interact. energy: -0.028 local terms energy: -118.320867 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -31.923 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -349.010163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.010163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.445006 (E_RNA) where: Base-Base interactions energy: -243.760 where: short stacking energy: -109.635 Base-Backbone interact. energy: 1.055 local terms energy: -106.739353 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -31.588 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: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -323.398024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.398024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.477505 (E_RNA) where: Base-Base interactions energy: -229.558 where: short stacking energy: -104.547 Base-Backbone interact. energy: -0.027 local terms energy: -93.892753 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -339.393673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.393673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.327844 (E_RNA) where: Base-Base interactions energy: -233.043 where: short stacking energy: -106.850 Base-Backbone interact. energy: -0.297 local terms energy: -106.987578 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -30.938 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -321.621462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.621462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.095406 (E_RNA) where: Base-Base interactions energy: -218.918 where: short stacking energy: -94.255 Base-Backbone interact. energy: -0.035 local terms energy: -103.142905 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -28.534 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: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -403.180321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.180321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.268415 (E_RNA) where: Base-Base interactions energy: -274.641 where: short stacking energy: -121.783 Base-Backbone interact. energy: -0.176 local terms energy: -128.451278 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -385.097747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.097747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.271525 (E_RNA) where: Base-Base interactions energy: -264.009 where: short stacking energy: -116.907 Base-Backbone interact. energy: 0.004 local terms energy: -121.266606 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -381.204680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.204680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.574566 (E_RNA) where: Base-Base interactions energy: -254.051 where: short stacking energy: -121.316 Base-Backbone interact. energy: -0.003 local terms energy: -127.519886 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -362.004868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.004868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.118103 (E_RNA) where: Base-Base interactions energy: -260.392 where: short stacking energy: -114.000 Base-Backbone interact. energy: -0.100 local terms energy: -101.625581 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -34.162 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: 374 Temperature: 1.100000 Total energy: -374.477917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.477917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.541842 (E_RNA) where: Base-Base interactions energy: -252.163 where: short stacking energy: -108.365 Base-Backbone interact. energy: -0.022 local terms energy: -122.357317 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -31.895 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: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -358.934444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.934444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.344246 (E_RNA) where: Base-Base interactions energy: -245.488 where: short stacking energy: -113.632 Base-Backbone interact. energy: 0.575 local terms energy: -114.431898 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -318.327784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.327784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.770998 (E_RNA) where: Base-Base interactions energy: -214.147 where: short stacking energy: -85.775 Base-Backbone interact. energy: 1.941 local terms energy: -107.565648 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -31.877 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -337.776232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.776232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.885516 (E_RNA) where: Base-Base interactions energy: -235.344 where: short stacking energy: -101.992 Base-Backbone interact. energy: -0.009 local terms energy: -102.531985 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -29.742 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: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -329.735432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.735432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.778315 (E_RNA) where: Base-Base interactions energy: -240.354 where: short stacking energy: -98.174 Base-Backbone interact. energy: -0.106 local terms energy: -89.318079 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -316.420337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.420337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.779993 (E_RNA) where: Base-Base interactions energy: -211.369 where: short stacking energy: -80.024 Base-Backbone interact. energy: -0.530 local terms energy: -104.881038 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -391.440420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.440420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.552498 (E_RNA) where: Base-Base interactions energy: -266.118 where: short stacking energy: -111.113 Base-Backbone interact. energy: -1.066 local terms energy: -124.368486 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -35.928 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: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -385.304258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.304258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.440968 (E_RNA) where: Base-Base interactions energy: -259.106 where: short stacking energy: -123.478 Base-Backbone interact. energy: -0.022 local terms energy: -126.312264 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -372.358755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.358755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.477629 (E_RNA) where: Base-Base interactions energy: -254.281 where: short stacking energy: -112.420 Base-Backbone interact. energy: 0.152 local terms energy: -118.348619 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -34.023 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: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -367.964992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.964992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.121539 (E_RNA) where: Base-Base interactions energy: -245.663 where: short stacking energy: -108.321 Base-Backbone interact. energy: -0.089 local terms energy: -122.369095 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -35.615 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: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -359.500605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.500605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.663492 (E_RNA) where: Base-Base interactions energy: -246.878 where: short stacking energy: -112.668 Base-Backbone interact. energy: -0.061 local terms energy: -112.724821 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -30.245 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: 375 Temperature: 1.150000 Total energy: -316.759817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.759817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.866282 (E_RNA) where: Base-Base interactions energy: -215.799 where: short stacking energy: -86.765 Base-Backbone interact. energy: -0.170 local terms energy: -101.897563 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -24.169 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -352.903413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.903413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.210816 (E_RNA) where: Base-Base interactions energy: -241.798 where: short stacking energy: -113.538 Base-Backbone interact. energy: -0.001 local terms energy: -111.412061 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -354.106861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.106861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.629400 (E_RNA) where: Base-Base interactions energy: -239.372 where: short stacking energy: -110.654 Base-Backbone interact. energy: -0.014 local terms energy: -115.242844 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -37.041 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: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -327.485790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.485790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.997226 (E_RNA) where: Base-Base interactions energy: -225.745 where: short stacking energy: -101.964 Base-Backbone interact. energy: 1.319 local terms energy: -103.570847 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -29.177 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -306.332772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.332772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.691864 (E_RNA) where: Base-Base interactions energy: -206.914 where: short stacking energy: -90.321 Base-Backbone interact. energy: -0.131 local terms energy: -99.646329 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -29.250 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -393.484712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.484712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.503418 (E_RNA) where: Base-Base interactions energy: -265.605 where: short stacking energy: -117.422 Base-Backbone interact. energy: -0.616 local terms energy: -127.282401 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -37.310 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: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -379.997562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.997562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.205310 (E_RNA) where: Base-Base interactions energy: -254.438 where: short stacking energy: -117.596 Base-Backbone interact. energy: -0.431 local terms energy: -125.336257 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -36.120 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: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -383.140152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.140152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.264897 (E_RNA) where: Base-Base interactions energy: -265.884 where: short stacking energy: -118.918 Base-Backbone interact. energy: -0.003 local terms energy: -117.378192 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -377.341139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.341139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.351294 (E_RNA) where: Base-Base interactions energy: -254.763 where: short stacking energy: -113.719 Base-Backbone interact. energy: -0.728 local terms energy: -121.860094 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -32.905 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: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -350.214698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.214698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.639900 (E_RNA) where: Base-Base interactions energy: -241.464 where: short stacking energy: -107.999 Base-Backbone interact. energy: -0.812 local terms energy: -108.363882 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -341.433642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.433642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.781932 (E_RNA) where: Base-Base interactions energy: -232.903 where: short stacking energy: -106.998 Base-Backbone interact. energy: -0.061 local terms energy: -108.817878 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -29.299 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -345.357116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.357116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.499191 (E_RNA) where: Base-Base interactions energy: -241.145 where: short stacking energy: -100.693 Base-Backbone interact. energy: -0.032 local terms energy: -104.321541 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -30.618 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -328.493357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.493357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.642887 (E_RNA) where: Base-Base interactions energy: -222.108 where: short stacking energy: -99.268 Base-Backbone interact. energy: -0.169 local terms energy: -106.365982 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -335.633608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.633608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.798220 (E_RNA) where: Base-Base interactions energy: -240.273 where: short stacking energy: -98.792 Base-Backbone interact. energy: -0.278 local terms energy: -95.247285 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -27.072 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: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -301.432612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.432612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.869768 (E_RNA) where: Base-Base interactions energy: -210.859 where: short stacking energy: -85.007 Base-Backbone interact. energy: 0.685 local terms energy: -91.695554 where: bonds (distance) C4'-P energy: -8.941 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -25.870 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -382.740437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.740437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.036518 (E_RNA) where: Base-Base interactions energy: -259.565 where: short stacking energy: -113.701 Base-Backbone interact. energy: -0.836 local terms energy: -122.635030 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -35.829 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: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -388.188403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.188403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.672028 (E_RNA) where: Base-Base interactions energy: -266.976 where: short stacking energy: -115.858 Base-Backbone interact. energy: -0.222 local terms energy: -121.473708 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -373.740711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.740711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.843164 (E_RNA) where: Base-Base interactions energy: -251.837 where: short stacking energy: -116.061 Base-Backbone interact. energy: -0.089 local terms energy: -121.917516 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -372.105308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.105308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.242153 (E_RNA) where: Base-Base interactions energy: -250.070 where: short stacking energy: -112.460 Base-Backbone interact. energy: -0.995 local terms energy: -121.176780 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -349.666960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.666960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.756322 (E_RNA) where: Base-Base interactions energy: -245.068 where: short stacking energy: -97.574 Base-Backbone interact. energy: -0.475 local terms energy: -104.213193 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -27.553 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: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -359.456780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.456780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.578473 (E_RNA) where: Base-Base interactions energy: -245.294 where: short stacking energy: -112.658 Base-Backbone interact. energy: -0.611 local terms energy: -113.673753 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -346.779799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.779799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.080943 (E_RNA) where: Base-Base interactions energy: -226.633 where: short stacking energy: -95.389 Base-Backbone interact. energy: 0.567 local terms energy: -121.014557 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -31.209 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -350.681154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.681154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.090952 (E_RNA) where: Base-Base interactions energy: -235.301 where: short stacking energy: -114.651 Base-Backbone interact. energy: -0.006 local terms energy: -115.783676 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -336.640440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.640440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.832543 (E_RNA) where: Base-Base interactions energy: -230.473 where: short stacking energy: -103.710 Base-Backbone interact. energy: -0.003 local terms energy: -106.355892 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -31.759 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -324.348472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.348472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.587441 (E_RNA) where: Base-Base interactions energy: -227.682 where: short stacking energy: -96.318 Base-Backbone interact. energy: -0.117 local terms energy: -96.788413 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -29.077 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: 378 Temperature: 0.900000 Total energy: -392.501937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.501937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.792754 (E_RNA) where: Base-Base interactions energy: -270.597 where: short stacking energy: -118.144 Base-Backbone interact. energy: 0.473 local terms energy: -122.668538 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -32.884 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: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -382.466562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.466562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.093461 (E_RNA) where: Base-Base interactions energy: -259.149 where: short stacking energy: -119.511 Base-Backbone interact. energy: -0.002 local terms energy: -123.942569 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -35.774 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: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -372.689673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.689673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.752663 (E_RNA) where: Base-Base interactions energy: -248.872 where: short stacking energy: -109.604 Base-Backbone interact. energy: -0.662 local terms energy: -123.218585 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -31.634 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: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -381.705779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.705779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.705779 (E_RNA) where: Base-Base interactions energy: -263.845 where: short stacking energy: -117.710 Base-Backbone interact. energy: 0.959 local terms energy: -118.819957 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -366.622365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.622365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.904523 (E_RNA) where: Base-Base interactions energy: -242.958 where: short stacking energy: -101.411 Base-Backbone interact. energy: -0.011 local terms energy: -123.935199 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -35.432 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: 378 Temperature: 1.150000 Total energy: -366.857120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.857120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.924488 (E_RNA) where: Base-Base interactions energy: -244.841 where: short stacking energy: -104.884 Base-Backbone interact. energy: -0.654 local terms energy: -121.429783 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -36.243 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: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -348.108551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.108551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.193176 (E_RNA) where: Base-Base interactions energy: -233.732 where: short stacking energy: -99.767 Base-Backbone interact. energy: -0.384 local terms energy: -114.076622 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -35.045 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: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -322.117431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.117431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.586915 (E_RNA) where: Base-Base interactions energy: -217.217 where: short stacking energy: -95.517 Base-Backbone interact. energy: -0.803 local terms energy: -104.567310 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -29.553 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: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -332.709614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.709614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.141897 (E_RNA) where: Base-Base interactions energy: -227.110 where: short stacking energy: -81.488 Base-Backbone interact. energy: -0.002 local terms energy: -106.029675 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -30.976 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: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -335.581075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.581075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.719132 (E_RNA) where: Base-Base interactions energy: -232.026 where: short stacking energy: -102.809 Base-Backbone interact. energy: -0.739 local terms energy: -102.954116 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -30.648 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: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -392.394837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.394837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.542760 (E_RNA) where: Base-Base interactions energy: -264.756 where: short stacking energy: -113.615 Base-Backbone interact. energy: 0.473 local terms energy: -128.259220 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -32.886 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: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -389.582419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.582419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.868193 (E_RNA) where: Base-Base interactions energy: -258.434 where: short stacking energy: -119.885 Base-Backbone interact. energy: -0.874 local terms energy: -130.560150 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -381.572706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.572706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.718647 (E_RNA) where: Base-Base interactions energy: -261.904 where: short stacking energy: -112.363 Base-Backbone interact. energy: -0.077 local terms energy: -119.738468 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -371.117509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.117509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.230597 (E_RNA) where: Base-Base interactions energy: -249.047 where: short stacking energy: -101.514 Base-Backbone interact. energy: -0.003 local terms energy: -122.180244 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -34.239 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: 379 Temperature: 1.100000 Total energy: -361.426460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.426460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.773826 (E_RNA) where: Base-Base interactions energy: -246.903 where: short stacking energy: -108.310 Base-Backbone interact. energy: -0.099 local terms energy: -114.771712 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -35.683 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: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -352.372213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.372213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.823762 (E_RNA) where: Base-Base interactions energy: -234.371 where: short stacking energy: -99.799 Base-Backbone interact. energy: -0.278 local terms energy: -118.174658 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -35.091 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: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -350.895872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.895872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.370375 (E_RNA) where: Base-Base interactions energy: -233.568 where: short stacking energy: -110.143 Base-Backbone interact. energy: -0.034 local terms energy: -117.768482 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -317.985083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.985083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.522414 (E_RNA) where: Base-Base interactions energy: -214.476 where: short stacking energy: -87.672 Base-Backbone interact. energy: -0.247 local terms energy: -103.799570 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -26.034 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -333.497525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.497525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.791534 (E_RNA) where: Base-Base interactions energy: -228.364 where: short stacking energy: -95.878 Base-Backbone interact. energy: -0.433 local terms energy: -104.994357 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -326.100378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.100378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.299103 (E_RNA) where: Base-Base interactions energy: -227.492 where: short stacking energy: -98.961 Base-Backbone interact. energy: -0.003 local terms energy: -98.803702 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -34.062 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: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -384.357990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.357990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.470067 (E_RNA) where: Base-Base interactions energy: -253.396 where: short stacking energy: -113.515 Base-Backbone interact. energy: -0.413 local terms energy: -130.660989 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -34.399 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: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -376.131630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.131630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.246971 (E_RNA) where: Base-Base interactions energy: -258.196 where: short stacking energy: -110.138 Base-Backbone interact. energy: -0.019 local terms energy: -118.031432 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -382.280276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.280276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.490165 (E_RNA) where: Base-Base interactions energy: -258.791 where: short stacking energy: -120.256 Base-Backbone interact. energy: -0.022 local terms energy: -123.676892 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -365.114604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.114604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.301627 (E_RNA) where: Base-Base interactions energy: -251.647 where: short stacking energy: -114.264 Base-Backbone interact. energy: -0.064 local terms energy: -113.590964 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -366.416487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.416487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.619896 (E_RNA) where: Base-Base interactions energy: -244.430 where: short stacking energy: -108.187 Base-Backbone interact. energy: -0.099 local terms energy: -122.091065 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -31.867 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -367.967987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.967987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.993319 (E_RNA) where: Base-Base interactions energy: -248.412 where: short stacking energy: -114.417 Base-Backbone interact. energy: -0.643 local terms energy: -118.937713 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -35.991 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: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -353.156372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.156372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.216384 (E_RNA) where: Base-Base interactions energy: -247.175 where: short stacking energy: -108.646 Base-Backbone interact. energy: -0.179 local terms energy: -105.862198 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -32.991 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -316.268635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.268635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.517208 (E_RNA) where: Base-Base interactions energy: -214.936 where: short stacking energy: -96.286 Base-Backbone interact. energy: -0.493 local terms energy: -102.087936 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -26.719 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -332.953236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.953236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.041292 (E_RNA) where: Base-Base interactions energy: -231.594 where: short stacking energy: -96.385 Base-Backbone interact. energy: 0.900 local terms energy: -102.347461 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -331.142994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.142994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.523622 (E_RNA) where: Base-Base interactions energy: -232.301 where: short stacking energy: -102.542 Base-Backbone interact. energy: -0.139 local terms energy: -99.082771 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -29.664 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -386.333238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.333238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.666615 (E_RNA) where: Base-Base interactions energy: -261.781 where: short stacking energy: -115.154 Base-Backbone interact. energy: -1.543 local terms energy: -123.342103 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -383.814609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.814609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.196113 (E_RNA) where: Base-Base interactions energy: -262.695 where: short stacking energy: -115.197 Base-Backbone interact. energy: -0.578 local terms energy: -120.922870 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -35.866 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: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -369.668007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.668007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.846684 (E_RNA) where: Base-Base interactions energy: -248.167 where: short stacking energy: -102.488 Base-Backbone interact. energy: -0.109 local terms energy: -121.571517 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -33.504 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: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -365.842456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.842456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.015472 (E_RNA) where: Base-Base interactions energy: -251.804 where: short stacking energy: -106.476 Base-Backbone interact. energy: -0.112 local terms energy: -114.099715 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -36.380 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: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -373.194034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.194034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.253643 (E_RNA) where: Base-Base interactions energy: -260.892 where: short stacking energy: -115.341 Base-Backbone interact. energy: -0.394 local terms energy: -111.967868 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -33.855 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: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -362.911524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.911524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.124464 (E_RNA) where: Base-Base interactions energy: -245.128 where: short stacking energy: -110.408 Base-Backbone interact. energy: -0.001 local terms energy: -117.995752 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -350.059811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.059811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.234175 (E_RNA) where: Base-Base interactions energy: -237.951 where: short stacking energy: -105.702 Base-Backbone interact. energy: -0.190 local terms energy: -112.093622 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -333.201617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.201617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.542656 (E_RNA) where: Base-Base interactions energy: -234.086 where: short stacking energy: -98.488 Base-Backbone interact. energy: -0.686 local terms energy: -98.770078 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -30.391 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -306.590566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.590566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.187206 (E_RNA) where: Base-Base interactions energy: -202.978 where: short stacking energy: -77.127 Base-Backbone interact. energy: -0.073 local terms energy: -104.136447 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -23.825 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -328.251873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.251873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.738263 (E_RNA) where: Base-Base interactions energy: -224.462 where: short stacking energy: -98.284 Base-Backbone interact. energy: -0.067 local terms energy: -104.209009 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -28.851 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -393.716998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.716998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.794110 (E_RNA) where: Base-Base interactions energy: -263.721 where: short stacking energy: -117.430 Base-Backbone interact. energy: -0.578 local terms energy: -129.495354 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -390.164872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.164872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.385109 (E_RNA) where: Base-Base interactions energy: -270.231 where: short stacking energy: -124.163 Base-Backbone interact. energy: -0.024 local terms energy: -120.130275 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -38.959 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: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -376.948017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.948017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.125703 (E_RNA) where: Base-Base interactions energy: -255.171 where: short stacking energy: -108.584 Base-Backbone interact. energy: -0.189 local terms energy: -121.765749 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -367.867368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.867368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.030508 (E_RNA) where: Base-Base interactions energy: -249.733 where: short stacking energy: -113.736 Base-Backbone interact. energy: -0.454 local terms energy: -117.843315 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -33.259 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: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -364.258530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.258530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.687567 (E_RNA) where: Base-Base interactions energy: -250.961 where: short stacking energy: -116.188 Base-Backbone interact. energy: -0.031 local terms energy: -113.695081 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -35.977 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: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -360.681890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.681890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.717570 (E_RNA) where: Base-Base interactions energy: -241.687 where: short stacking energy: -101.983 Base-Backbone interact. energy: -0.048 local terms energy: -118.982588 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -349.871224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.871224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.392869 (E_RNA) where: Base-Base interactions energy: -229.391 where: short stacking energy: -97.134 Base-Backbone interact. energy: -0.368 local terms energy: -120.633901 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -334.900563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.900563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.112942 (E_RNA) where: Base-Base interactions energy: -230.283 where: short stacking energy: -101.241 Base-Backbone interact. energy: -0.292 local terms energy: -104.538092 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -31.386 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -327.734774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.734774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.021807 (E_RNA) where: Base-Base interactions energy: -237.114 where: short stacking energy: -101.078 Base-Backbone interact. energy: -0.109 local terms energy: -90.798982 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -8.874 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -25.664 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: 382 Temperature: 1.350000 Total energy: -322.044618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.044618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.275712 (E_RNA) where: Base-Base interactions energy: -233.145 where: short stacking energy: -89.582 Base-Backbone interact. energy: -0.007 local terms energy: -89.124378 where: bonds (distance) C4'-P energy: -8.109 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -32.595 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -392.069895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.069895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.192432 (E_RNA) where: Base-Base interactions energy: -266.149 where: short stacking energy: -113.607 Base-Backbone interact. energy: -0.629 local terms energy: -125.414556 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -28.765 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: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -384.812603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.812603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.904887 (E_RNA) where: Base-Base interactions energy: -255.089 where: short stacking energy: -116.953 Base-Backbone interact. energy: -0.298 local terms energy: -129.518131 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -379.892425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.892425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.079562 (E_RNA) where: Base-Base interactions energy: -258.943 where: short stacking energy: -111.000 Base-Backbone interact. energy: -0.270 local terms energy: -120.866385 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -32.126 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -373.688153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.688153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.724373 (E_RNA) where: Base-Base interactions energy: -249.567 where: short stacking energy: -107.871 Base-Backbone interact. energy: 1.273 local terms energy: -125.429725 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -34.542 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -362.313639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.313639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.894257 (E_RNA) where: Base-Base interactions energy: -246.342 where: short stacking energy: -113.160 Base-Backbone interact. energy: -0.190 local terms energy: -116.361977 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -33.952 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: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -367.830817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.830817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.886481 (E_RNA) where: Base-Base interactions energy: -259.154 where: short stacking energy: -109.470 Base-Backbone interact. energy: -0.230 local terms energy: -108.502762 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -343.033982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.033982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.398869 (E_RNA) where: Base-Base interactions energy: -233.907 where: short stacking energy: -101.148 Base-Backbone interact. energy: -0.087 local terms energy: -109.404152 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -29.224 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -346.248889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.248889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.556340 (E_RNA) where: Base-Base interactions energy: -231.311 where: short stacking energy: -99.653 Base-Backbone interact. energy: -0.008 local terms energy: -115.237068 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -328.307399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.307399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.516469 (E_RNA) where: Base-Base interactions energy: -235.805 where: short stacking energy: -105.514 Base-Backbone interact. energy: 1.156 local terms energy: -93.867885 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -32.081 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: 383 Temperature: 1.350000 Total energy: -328.864095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.864095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.040521 (E_RNA) where: Base-Base interactions energy: -226.153 where: short stacking energy: -96.668 Base-Backbone interact. energy: -0.305 local terms energy: -102.583016 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -28.460 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -395.777658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.777658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.901495 (E_RNA) where: Base-Base interactions energy: -268.208 where: short stacking energy: -128.569 Base-Backbone interact. energy: -0.244 local terms energy: -127.449204 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -386.544078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.544078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.750376 (E_RNA) where: Base-Base interactions energy: -262.744 where: short stacking energy: -124.839 Base-Backbone interact. energy: -0.306 local terms energy: -123.700920 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -36.518 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: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -382.107812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.107812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.293748 (E_RNA) where: Base-Base interactions energy: -251.411 where: short stacking energy: -117.160 Base-Backbone interact. energy: -0.215 local terms energy: -130.667314 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -378.290644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.290644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.582301 (E_RNA) where: Base-Base interactions energy: -260.418 where: short stacking energy: -117.142 Base-Backbone interact. energy: 0.252 local terms energy: -118.417191 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -353.524692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.524692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.867172 (E_RNA) where: Base-Base interactions energy: -233.667 where: short stacking energy: -105.865 Base-Backbone interact. energy: -0.118 local terms energy: -120.083042 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -30.716 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -350.901924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.901924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.066147 (E_RNA) where: Base-Base interactions energy: -233.504 where: short stacking energy: -104.313 Base-Backbone interact. energy: -0.057 local terms energy: -117.505794 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -342.647340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.647340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.090512 (E_RNA) where: Base-Base interactions energy: -244.413 where: short stacking energy: -107.499 Base-Backbone interact. energy: -0.090 local terms energy: -98.587145 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -31.644 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: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -316.494767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.494767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.985044 (E_RNA) where: Base-Base interactions energy: -217.956 where: short stacking energy: -101.426 Base-Backbone interact. energy: 0.841 local terms energy: -99.869648 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -28.985 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -337.839122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.839122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.279583 (E_RNA) where: Base-Base interactions energy: -229.827 where: short stacking energy: -93.346 Base-Backbone interact. energy: -0.587 local terms energy: -107.865610 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -28.122 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -327.470144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.470144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.112879 (E_RNA) where: Base-Base interactions energy: -223.546 where: short stacking energy: -93.242 Base-Backbone interact. energy: -0.696 local terms energy: -103.871625 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -31.027 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -392.454917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.454917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.518802 (E_RNA) where: Base-Base interactions energy: -262.098 where: short stacking energy: -121.745 Base-Backbone interact. energy: -0.203 local terms energy: -130.217787 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -389.148199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.148199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.212738 (E_RNA) where: Base-Base interactions energy: -270.423 where: short stacking energy: -124.408 Base-Backbone interact. energy: -0.361 local terms energy: -118.428298 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -36.098 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: 385 Temperature: 1.000000 Total energy: -379.711226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.711226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.889805 (E_RNA) where: Base-Base interactions energy: -253.920 where: short stacking energy: -118.034 Base-Backbone interact. energy: -0.042 local terms energy: -125.927634 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -36.600 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: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -368.347454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.347454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.531712 (E_RNA) where: Base-Base interactions energy: -247.466 where: short stacking energy: -110.917 Base-Backbone interact. energy: -0.001 local terms energy: -121.065140 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -33.573 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -360.553622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.553622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.654964 (E_RNA) where: Base-Base interactions energy: -236.219 where: short stacking energy: -99.141 Base-Backbone interact. energy: -0.015 local terms energy: -124.420923 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -34.978 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: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -357.402961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.402961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.538995 (E_RNA) where: Base-Base interactions energy: -250.062 where: short stacking energy: -107.891 Base-Backbone interact. energy: -0.049 local terms energy: -107.428263 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -32.346 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: 385 Temperature: 1.200000 Total energy: -343.925128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.925128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.101204 (E_RNA) where: Base-Base interactions energy: -227.981 where: short stacking energy: -100.473 Base-Backbone interact. energy: -0.012 local terms energy: -116.108871 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -335.708942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.708942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.948288 (E_RNA) where: Base-Base interactions energy: -232.389 where: short stacking energy: -102.346 Base-Backbone interact. energy: -0.073 local terms energy: -103.485886 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -322.583903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.583903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.790083 (E_RNA) where: Base-Base interactions energy: -223.643 where: short stacking energy: -91.021 Base-Backbone interact. energy: -0.962 local terms energy: -98.185596 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -29.651 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -327.343083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.343083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.933055 (E_RNA) where: Base-Base interactions energy: -220.045 where: short stacking energy: -94.711 Base-Backbone interact. energy: -0.305 local terms energy: -107.582887 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -30.233 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -390.351754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.351754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.449753 (E_RNA) where: Base-Base interactions energy: -260.273 where: short stacking energy: -116.028 Base-Backbone interact. energy: -0.340 local terms energy: -129.836598 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -397.508620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.508620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.535283 (E_RNA) where: Base-Base interactions energy: -276.993 where: short stacking energy: -125.651 Base-Backbone interact. energy: -0.001 local terms energy: -120.541131 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -37.149 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: 386 Temperature: 1.000000 Total energy: -388.446698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.446698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.823322 (E_RNA) where: Base-Base interactions energy: -262.701 where: short stacking energy: -121.219 Base-Backbone interact. energy: -0.002 local terms energy: -126.119543 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -363.310625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.310625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.375687 (E_RNA) where: Base-Base interactions energy: -242.560 where: short stacking energy: -106.337 Base-Backbone interact. energy: -0.376 local terms energy: -120.439774 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -32.073 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: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -353.571157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.571157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.690296 (E_RNA) where: Base-Base interactions energy: -241.749 where: short stacking energy: -99.722 Base-Backbone interact. energy: -0.040 local terms energy: -111.901821 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -31.204 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: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -359.389723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.389723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.449881 (E_RNA) where: Base-Base interactions energy: -245.813 where: short stacking energy: -109.824 Base-Backbone interact. energy: -0.432 local terms energy: -113.205044 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -33.102 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -340.437510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.437510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.618107 (E_RNA) where: Base-Base interactions energy: -228.542 where: short stacking energy: -101.115 Base-Backbone interact. energy: -0.659 local terms energy: -111.417380 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -320.532687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.532687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.848036 (E_RNA) where: Base-Base interactions energy: -222.230 where: short stacking energy: -99.061 Base-Backbone interact. energy: -0.002 local terms energy: -98.616577 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -326.606703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.606703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.742540 (E_RNA) where: Base-Base interactions energy: -225.286 where: short stacking energy: -101.619 Base-Backbone interact. energy: 0.106 local terms energy: -101.562552 where: bonds (distance) C4'-P energy: -9.178 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -33.342 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: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -325.183211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.183211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.334486 (E_RNA) where: Base-Base interactions energy: -213.961 where: short stacking energy: -92.116 Base-Backbone interact. energy: 0.171 local terms energy: -111.544843 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -387.328412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.328412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.572270 (E_RNA) where: Base-Base interactions energy: -260.336 where: short stacking energy: -115.873 Base-Backbone interact. energy: -0.006 local terms energy: -127.230438 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -35.269 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: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -392.906957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.906957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.025593 (E_RNA) where: Base-Base interactions energy: -256.304 where: short stacking energy: -119.887 Base-Backbone interact. energy: -0.343 local terms energy: -136.377742 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -39.336 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: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -375.744391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.744391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.828197 (E_RNA) where: Base-Base interactions energy: -260.476 where: short stacking energy: -118.607 Base-Backbone interact. energy: -0.009 local terms energy: -115.343414 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -34.602 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -373.962355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.962355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.982758 (E_RNA) where: Base-Base interactions energy: -258.639 where: short stacking energy: -119.182 Base-Backbone interact. energy: -0.431 local terms energy: -114.913119 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -371.681003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.681003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.716457 (E_RNA) where: Base-Base interactions energy: -257.974 where: short stacking energy: -115.023 Base-Backbone interact. energy: -0.001 local terms energy: -113.741652 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -12.428 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -35.889 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: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -348.465082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.465082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.940905 (E_RNA) where: Base-Base interactions energy: -235.471 where: short stacking energy: -99.928 Base-Backbone interact. energy: -0.098 local terms energy: -113.371660 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -33.672 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: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -350.565527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.565527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.743654 (E_RNA) where: Base-Base interactions energy: -240.347 where: short stacking energy: -94.206 Base-Backbone interact. energy: -0.735 local terms energy: -109.661951 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -34.116 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: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -328.133235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.133235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.352243 (E_RNA) where: Base-Base interactions energy: -221.424 where: short stacking energy: -100.892 Base-Backbone interact. energy: -0.274 local terms energy: -106.654632 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -28.947 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -322.817870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.817870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.971957 (E_RNA) where: Base-Base interactions energy: -217.289 where: short stacking energy: -91.978 Base-Backbone interact. energy: -0.458 local terms energy: -105.224312 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -28.224 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: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -319.223714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.223714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.629606 (E_RNA) where: Base-Base interactions energy: -214.321 where: short stacking energy: -90.014 Base-Backbone interact. energy: -0.007 local terms energy: -105.301617 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -33.160 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: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -399.124817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.124817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.155261 (E_RNA) where: Base-Base interactions energy: -269.386 where: short stacking energy: -122.528 Base-Backbone interact. energy: -0.034 local terms energy: -129.735136 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -40.008 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: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -392.752255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.752255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.803022 (E_RNA) where: Base-Base interactions energy: -263.448 where: short stacking energy: -107.073 Base-Backbone interact. energy: -0.003 local terms energy: -129.351919 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -384.768254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.768254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.891028 (E_RNA) where: Base-Base interactions energy: -258.701 where: short stacking energy: -117.276 Base-Backbone interact. energy: -0.220 local terms energy: -125.969503 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -373.142562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.142562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.223925 (E_RNA) where: Base-Base interactions energy: -249.334 where: short stacking energy: -110.519 Base-Backbone interact. energy: -0.024 local terms energy: -123.865691 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -364.598078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.598078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.041804 (E_RNA) where: Base-Base interactions energy: -241.862 where: short stacking energy: -107.152 Base-Backbone interact. energy: -0.132 local terms energy: -123.047571 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -31.032 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -347.172402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.172402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.326701 (E_RNA) where: Base-Base interactions energy: -245.012 where: short stacking energy: -106.731 Base-Backbone interact. energy: -0.009 local terms energy: -102.305742 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -31.333 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -347.145021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.145021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.324789 (E_RNA) where: Base-Base interactions energy: -238.981 where: short stacking energy: -100.948 Base-Backbone interact. energy: -0.002 local terms energy: -108.341056 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -314.906949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.906949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.013449 (E_RNA) where: Base-Base interactions energy: -209.814 where: short stacking energy: -84.798 Base-Backbone interact. energy: -1.029 local terms energy: -105.170050 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -24.371 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -343.764199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.764199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.868580 (E_RNA) where: Base-Base interactions energy: -236.118 where: short stacking energy: -99.594 Base-Backbone interact. energy: -0.016 local terms energy: -107.735279 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -31.112 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: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -300.778630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.778630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.894480 (E_RNA) where: Base-Base interactions energy: -209.596 where: short stacking energy: -93.542 Base-Backbone interact. energy: -0.049 local terms energy: -92.250045 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -26.468 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: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -390.427400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.427400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.653011 (E_RNA) where: Base-Base interactions energy: -266.715 where: short stacking energy: -117.589 Base-Backbone interact. energy: -0.237 local terms energy: -123.700384 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -37.678 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: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -384.260443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.260443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.933274 (E_RNA) where: Base-Base interactions energy: -267.063 where: short stacking energy: -119.923 Base-Backbone interact. energy: -0.030 local terms energy: -117.840505 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -33.500 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: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -382.947053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.947053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.136306 (E_RNA) where: Base-Base interactions energy: -260.507 where: short stacking energy: -120.793 Base-Backbone interact. energy: -0.322 local terms energy: -122.306522 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -36.458 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: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -360.558999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.558999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.671580 (E_RNA) where: Base-Base interactions energy: -239.816 where: short stacking energy: -107.941 Base-Backbone interact. energy: -0.008 local terms energy: -120.847959 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -34.606 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: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -365.247505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.247505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.747439 (E_RNA) where: Base-Base interactions energy: -251.483 where: short stacking energy: -114.655 Base-Backbone interact. energy: -0.004 local terms energy: -114.261216 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -32.454 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -364.814865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.814865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.993016 (E_RNA) where: Base-Base interactions energy: -242.074 where: short stacking energy: -106.530 Base-Backbone interact. energy: -0.432 local terms energy: -122.486861 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -36.347 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: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -341.457450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.457450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.680406 (E_RNA) where: Base-Base interactions energy: -225.220 where: short stacking energy: -97.491 Base-Backbone interact. energy: -0.029 local terms energy: -116.431136 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -33.160 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -347.128931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.128931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.626095 (E_RNA) where: Base-Base interactions energy: -240.477 where: short stacking energy: -102.925 Base-Backbone interact. energy: -0.035 local terms energy: -107.114635 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -32.365 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: 389 Temperature: 1.300000 Total energy: -287.431659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.431659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.795235 (E_RNA) where: Base-Base interactions energy: -201.031 where: short stacking energy: -81.523 Base-Backbone interact. energy: -0.012 local terms energy: -91.752362 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -24.097 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -331.800953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.800953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.994946 (E_RNA) where: Base-Base interactions energy: -220.331 where: short stacking energy: -95.182 Base-Backbone interact. energy: -0.024 local terms energy: -111.640042 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -30.766 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: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -394.964194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.964194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.066553 (E_RNA) where: Base-Base interactions energy: -267.046 where: short stacking energy: -119.169 Base-Backbone interact. energy: -0.595 local terms energy: -127.425123 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -386.626355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.626355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.753309 (E_RNA) where: Base-Base interactions energy: -265.950 where: short stacking energy: -126.238 Base-Backbone interact. energy: -0.801 local terms energy: -120.002092 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -380.283857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.283857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.551154 (E_RNA) where: Base-Base interactions energy: -257.200 where: short stacking energy: -111.590 Base-Backbone interact. energy: -0.002 local terms energy: -123.349093 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -33.980 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: -382.934898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.934898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.105090 (E_RNA) where: Base-Base interactions energy: -263.169 where: short stacking energy: -122.323 Base-Backbone interact. energy: -0.086 local terms energy: -119.850151 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -363.517118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.517118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.920017 (E_RNA) where: Base-Base interactions energy: -252.578 where: short stacking energy: -112.621 Base-Backbone interact. energy: -0.001 local terms energy: -111.341271 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -349.256646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.256646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.634799 (E_RNA) where: Base-Base interactions energy: -240.370 where: short stacking energy: -109.625 Base-Backbone interact. energy: -0.508 local terms energy: -108.757216 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -337.496653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.496653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.834934 (E_RNA) where: Base-Base interactions energy: -239.616 where: short stacking energy: -104.166 Base-Backbone interact. energy: -0.727 local terms energy: -97.492306 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -345.340755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.340755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.810854 (E_RNA) where: Base-Base interactions energy: -232.340 where: short stacking energy: -100.392 Base-Backbone interact. energy: -0.076 local terms energy: -113.395592 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -340.553373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.553373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.699047 (E_RNA) where: Base-Base interactions energy: -234.797 where: short stacking energy: -94.966 Base-Backbone interact. energy: -0.087 local terms energy: -105.815001 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -33.017 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: 390 Temperature: 1.350000 Total energy: -316.603156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.603156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.927727 (E_RNA) where: Base-Base interactions energy: -216.675 where: short stacking energy: -88.148 Base-Backbone interact. energy: -0.194 local terms energy: -100.058017 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -25.797 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -391.279051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.279051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.879859 (E_RNA) where: Base-Base interactions energy: -266.928 where: short stacking energy: -121.280 Base-Backbone interact. energy: 0.519 local terms energy: -125.470480 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -33.011 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: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -379.582336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.582336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.760469 (E_RNA) where: Base-Base interactions energy: -255.280 where: short stacking energy: -117.931 Base-Backbone interact. energy: -0.715 local terms energy: -123.765631 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -35.699 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: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -378.768950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.768950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.031388 (E_RNA) where: Base-Base interactions energy: -253.874 where: short stacking energy: -110.527 Base-Backbone interact. energy: -1.060 local terms energy: -124.097901 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -363.061033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.061033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.139153 (E_RNA) where: Base-Base interactions energy: -244.342 where: short stacking energy: -111.602 Base-Backbone interact. energy: -0.024 local terms energy: -118.773252 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -30.126 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: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -369.677841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.677841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.791753 (E_RNA) where: Base-Base interactions energy: -246.118 where: short stacking energy: -112.617 Base-Backbone interact. energy: -0.259 local terms energy: -123.414907 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -37.364 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: 391 Temperature: 1.150000 Total energy: -347.561343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.561343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.662040 (E_RNA) where: Base-Base interactions energy: -238.693 where: short stacking energy: -104.637 Base-Backbone interact. energy: -0.868 local terms energy: -108.101801 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -29.200 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: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -357.126915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.126915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.313210 (E_RNA) where: Base-Base interactions energy: -245.968 where: short stacking energy: -109.559 Base-Backbone interact. energy: -0.216 local terms energy: -111.129189 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -31.062 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -343.695773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.695773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.009951 (E_RNA) where: Base-Base interactions energy: -230.339 where: short stacking energy: -99.712 Base-Backbone interact. energy: -0.176 local terms energy: -113.494709 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -29.691 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: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -338.304745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.304745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.237017 (E_RNA) where: Base-Base interactions energy: -235.995 where: short stacking energy: -103.563 Base-Backbone interact. energy: -0.004 local terms energy: -103.237817 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -304.848516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.848516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.218511 (E_RNA) where: Base-Base interactions energy: -210.962 where: short stacking energy: -93.053 Base-Backbone interact. energy: -0.052 local terms energy: -94.204011 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -26.113 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -402.144902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.144902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.251939 (E_RNA) where: Base-Base interactions energy: -270.430 where: short stacking energy: -125.128 Base-Backbone interact. energy: -0.325 local terms energy: -131.496831 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -40.950 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: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -393.849578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.849578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.859475 (E_RNA) where: Base-Base interactions energy: -272.244 where: short stacking energy: -122.492 Base-Backbone interact. energy: -0.012 local terms energy: -121.603721 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -381.180365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.180365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.242346 (E_RNA) where: Base-Base interactions energy: -260.734 where: short stacking energy: -121.323 Base-Backbone interact. energy: -1.060 local terms energy: -119.447946 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -372.951918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.951918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.027690 (E_RNA) where: Base-Base interactions energy: -254.835 where: short stacking energy: -109.313 Base-Backbone interact. energy: -0.056 local terms energy: -118.136809 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -31.639 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -363.735990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.735990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.806110 (E_RNA) where: Base-Base interactions energy: -241.586 where: short stacking energy: -108.030 Base-Backbone interact. energy: -0.671 local terms energy: -121.549277 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -34.815 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: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -356.894117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.894117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.978940 (E_RNA) where: Base-Base interactions energy: -244.438 where: short stacking energy: -109.048 Base-Backbone interact. energy: -0.442 local terms energy: -112.099144 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -352.239960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.239960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.294602 (E_RNA) where: Base-Base interactions energy: -241.719 where: short stacking energy: -101.386 Base-Backbone interact. energy: -0.688 local terms energy: -109.887132 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -27.276 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -350.731626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.731626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.091643 (E_RNA) where: Base-Base interactions energy: -245.371 where: short stacking energy: -108.316 Base-Backbone interact. energy: -0.050 local terms energy: -105.670693 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -30.460 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: 392 Temperature: 1.300000 Total energy: -329.358849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.358849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.621401 (E_RNA) where: Base-Base interactions energy: -232.830 where: short stacking energy: -105.120 Base-Backbone interact. energy: -0.075 local terms energy: -96.717029 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -29.612 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: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -316.924304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.924304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.376420 (E_RNA) where: Base-Base interactions energy: -212.976 where: short stacking energy: -91.655 Base-Backbone interact. energy: -0.188 local terms energy: -104.212748 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -28.579 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: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -403.150486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.150486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.276130 (E_RNA) where: Base-Base interactions energy: -267.943 where: short stacking energy: -123.565 Base-Backbone interact. energy: -0.057 local terms energy: -135.275898 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -382.708387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.708387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.887480 (E_RNA) where: Base-Base interactions energy: -250.277 where: short stacking energy: -116.875 Base-Backbone interact. energy: -0.025 local terms energy: -132.585444 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -37.911 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: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -378.443422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.443422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.576781 (E_RNA) where: Base-Base interactions energy: -260.955 where: short stacking energy: -117.026 Base-Backbone interact. energy: -0.058 local terms energy: -117.564035 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -35.332 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: 393 Temperature: 1.050000 Total energy: -375.772681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.772681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.944947 (E_RNA) where: Base-Base interactions energy: -252.130 where: short stacking energy: -120.044 Base-Backbone interact. energy: -0.103 local terms energy: -123.712211 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -36.747 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: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -359.359490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.359490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.436676 (E_RNA) where: Base-Base interactions energy: -247.781 where: short stacking energy: -111.355 Base-Backbone interact. energy: 0.124 local terms energy: -111.779593 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -31.670 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -355.783760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.783760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.331302 (E_RNA) where: Base-Base interactions energy: -245.288 where: short stacking energy: -109.876 Base-Backbone interact. energy: -0.587 local terms energy: -110.457170 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -31.804 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: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -341.064850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.064850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.402128 (E_RNA) where: Base-Base interactions energy: -231.919 where: short stacking energy: -103.766 Base-Backbone interact. energy: -0.010 local terms energy: -109.472930 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -336.431355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.431355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.729087 (E_RNA) where: Base-Base interactions energy: -228.983 where: short stacking energy: -100.635 Base-Backbone interact. energy: -0.017 local terms energy: -107.728912 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -339.884084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.884084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.691138 (E_RNA) where: Base-Base interactions energy: -225.517 where: short stacking energy: -94.206 Base-Backbone interact. energy: -0.021 local terms energy: -115.152985 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -30.335 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: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -330.348454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.348454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.550690 (E_RNA) where: Base-Base interactions energy: -224.017 where: short stacking energy: -97.464 Base-Backbone interact. energy: -0.796 local terms energy: -105.737666 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -32.761 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -378.010548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.010548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.210450 (E_RNA) where: Base-Base interactions energy: -260.236 where: short stacking energy: -114.482 Base-Backbone interact. energy: -0.576 local terms energy: -117.398649 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -37.443 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: 394 Temperature: 0.950000 Total energy: -388.655579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.655579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.051450 (E_RNA) where: Base-Base interactions energy: -261.542 where: short stacking energy: -123.401 Base-Backbone interact. energy: -0.435 local terms energy: -127.074671 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -377.726505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.726505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.901996 (E_RNA) where: Base-Base interactions energy: -255.377 where: short stacking energy: -110.192 Base-Backbone interact. energy: -0.023 local terms energy: -122.502107 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -36.499 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: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -369.067252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.067252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.078575 (E_RNA) where: Base-Base interactions energy: -250.962 where: short stacking energy: -111.250 Base-Backbone interact. energy: -0.019 local terms energy: -118.097430 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -371.437158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.437158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.543945 (E_RNA) where: Base-Base interactions energy: -254.528 where: short stacking energy: -114.656 Base-Backbone interact. energy: -0.071 local terms energy: -116.944401 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -348.521226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.521226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.026123 (E_RNA) where: Base-Base interactions energy: -241.773 where: short stacking energy: -101.865 Base-Backbone interact. energy: -0.001 local terms energy: -107.252204 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -32.487 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: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -337.473633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.473633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.544831 (E_RNA) where: Base-Base interactions energy: -225.749 where: short stacking energy: -92.140 Base-Backbone interact. energy: -1.084 local terms energy: -110.712067 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -27.451 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: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -340.711806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.711806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.959487 (E_RNA) where: Base-Base interactions energy: -234.049 where: short stacking energy: -102.275 Base-Backbone interact. energy: -0.689 local terms energy: -106.221510 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -334.178492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.178492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.359230 (E_RNA) where: Base-Base interactions energy: -227.160 where: short stacking energy: -93.683 Base-Backbone interact. energy: -0.150 local terms energy: -107.049322 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -28.711 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -331.843687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.843687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.003608 (E_RNA) where: Base-Base interactions energy: -218.161 where: short stacking energy: -95.042 Base-Backbone interact. energy: -0.748 local terms energy: -113.094193 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -390.198403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.198403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.429383 (E_RNA) where: Base-Base interactions energy: -269.051 where: short stacking energy: -119.352 Base-Backbone interact. energy: -0.324 local terms energy: -121.053628 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -384.323819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.323819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.634208 (E_RNA) where: Base-Base interactions energy: -259.479 where: short stacking energy: -115.371 Base-Backbone interact. energy: -0.001 local terms energy: -125.153933 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -35.700 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -388.067425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.067425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.323730 (E_RNA) where: Base-Base interactions energy: -265.815 where: short stacking energy: -127.987 Base-Backbone interact. energy: -0.379 local terms energy: -122.129746 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -35.296 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: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -370.526602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.526602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.819616 (E_RNA) where: Base-Base interactions energy: -249.774 where: short stacking energy: -118.482 Base-Backbone interact. energy: -0.899 local terms energy: -120.145736 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -365.839316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.839316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.964529 (E_RNA) where: Base-Base interactions energy: -254.006 where: short stacking energy: -112.621 Base-Backbone interact. energy: -0.004 local terms energy: -111.954716 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -32.524 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: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -364.867308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.867308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.043219 (E_RNA) where: Base-Base interactions energy: -245.454 where: short stacking energy: -110.622 Base-Backbone interact. energy: -0.006 local terms energy: -119.583059 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -33.357 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: 395 Temperature: 1.200000 Total energy: -347.165930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.165930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.597473 (E_RNA) where: Base-Base interactions energy: -228.848 where: short stacking energy: -101.120 Base-Backbone interact. energy: -0.227 local terms energy: -118.522178 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -342.013592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.013592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.259165 (E_RNA) where: Base-Base interactions energy: -236.197 where: short stacking energy: -100.836 Base-Backbone interact. energy: -0.162 local terms energy: -105.900746 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -28.928 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -333.667816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.667816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.869792 (E_RNA) where: Base-Base interactions energy: -233.233 where: short stacking energy: -100.731 Base-Backbone interact. energy: -0.215 local terms energy: -100.421603 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -28.989 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: 395 Temperature: 1.350000 Total energy: -334.265450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.265450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.415943 (E_RNA) where: Base-Base interactions energy: -231.890 where: short stacking energy: -96.743 Base-Backbone interact. energy: -0.955 local terms energy: -101.571197 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -29.860 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -404.365400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.365400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.603345 (E_RNA) where: Base-Base interactions energy: -267.187 where: short stacking energy: -121.640 Base-Backbone interact. energy: -0.026 local terms energy: -137.390324 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -382.958843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.958843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.197532 (E_RNA) where: Base-Base interactions energy: -264.065 where: short stacking energy: -122.162 Base-Backbone interact. energy: -0.001 local terms energy: -119.130645 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -35.908 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: 396 Temperature: 1.000000 Total energy: -377.039691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.039691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.251585 (E_RNA) where: Base-Base interactions energy: -250.451 where: short stacking energy: -113.534 Base-Backbone interact. energy: -0.098 local terms energy: -126.702708 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -35.511 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: 396 Temperature: 1.050000 Total energy: -363.969248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.969248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.983035 (E_RNA) where: Base-Base interactions energy: -244.831 where: short stacking energy: -105.256 Base-Backbone interact. energy: -0.004 local terms energy: -119.147856 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -33.358 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -372.892321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.892321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.928303 (E_RNA) where: Base-Base interactions energy: -260.676 where: short stacking energy: -117.362 Base-Backbone interact. energy: -0.785 local terms energy: -111.466957 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -33.626 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: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -364.803283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.803283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.408902 (E_RNA) where: Base-Base interactions energy: -247.859 where: short stacking energy: -113.264 Base-Backbone interact. energy: -0.090 local terms energy: -117.459681 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -37.993 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: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -341.685193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.685193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.786543 (E_RNA) where: Base-Base interactions energy: -239.196 where: short stacking energy: -95.112 Base-Backbone interact. energy: -0.092 local terms energy: -103.498007 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -328.308027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.308027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.662411 (E_RNA) where: Base-Base interactions energy: -222.683 where: short stacking energy: -102.079 Base-Backbone interact. energy: -0.098 local terms energy: -105.881787 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -296.877315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.877315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.143267 (E_RNA) where: Base-Base interactions energy: -200.148 where: short stacking energy: -88.442 Base-Backbone interact. energy: -0.159 local terms energy: -96.836232 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -24.068 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: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -325.200568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.200568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.385516 (E_RNA) where: Base-Base interactions energy: -228.309 where: short stacking energy: -101.139 Base-Backbone interact. energy: -0.003 local terms energy: -97.074283 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -391.778937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.778937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.841851 (E_RNA) where: Base-Base interactions energy: -266.550 where: short stacking energy: -116.501 Base-Backbone interact. energy: -0.281 local terms energy: -125.010409 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -379.488419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.488419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.084083 (E_RNA) where: Base-Base interactions energy: -252.099 where: short stacking energy: -116.952 Base-Backbone interact. energy: -0.736 local terms energy: -127.248387 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -33.933 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: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -373.142528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.142528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.207013 (E_RNA) where: Base-Base interactions energy: -254.048 where: short stacking energy: -108.137 Base-Backbone interact. energy: -0.654 local terms energy: -118.504476 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -33.049 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: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -380.352661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.352661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.453378 (E_RNA) where: Base-Base interactions energy: -256.270 where: short stacking energy: -112.726 Base-Backbone interact. energy: -0.000 local terms energy: -124.182594 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -38.481 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: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -363.403568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.403568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.811051 (E_RNA) where: Base-Base interactions energy: -252.769 where: short stacking energy: -114.551 Base-Backbone interact. energy: -0.810 local terms energy: -110.232171 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -35.260 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: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -354.770387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.770387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.851887 (E_RNA) where: Base-Base interactions energy: -236.850 where: short stacking energy: -103.141 Base-Backbone interact. energy: -0.001 local terms energy: -118.001568 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -344.560516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.560516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.673506 (E_RNA) where: Base-Base interactions energy: -235.207 where: short stacking energy: -101.611 Base-Backbone interact. energy: -0.130 local terms energy: -109.335818 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -27.589 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -336.401279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.401279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.772863 (E_RNA) where: Base-Base interactions energy: -216.486 where: short stacking energy: -99.249 Base-Backbone interact. energy: -0.183 local terms energy: -120.103490 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -33.581 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: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -344.326008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.326008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.964063 (E_RNA) where: Base-Base interactions energy: -232.794 where: short stacking energy: -105.431 Base-Backbone interact. energy: -0.005 local terms energy: -112.164617 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -36.109 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: 397 Temperature: 1.350000 Total energy: -327.875328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.875328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.475364 (E_RNA) where: Base-Base interactions energy: -226.154 where: short stacking energy: -99.516 Base-Backbone interact. energy: -0.064 local terms energy: -102.257192 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -28.016 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: 398 Temperature: 0.900000 Total energy: -399.012376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.012376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.052153 (E_RNA) where: Base-Base interactions energy: -267.071 where: short stacking energy: -129.093 Base-Backbone interact. energy: -0.238 local terms energy: -131.743662 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -38.900 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: 398 Temperature: 0.950000 Total energy: -386.156276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.156276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.616345 (E_RNA) where: Base-Base interactions energy: -263.857 where: short stacking energy: -115.924 Base-Backbone interact. energy: -0.097 local terms energy: -122.662353 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -382.392681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.392681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.589130 (E_RNA) where: Base-Base interactions energy: -265.510 where: short stacking energy: -116.157 Base-Backbone interact. energy: 1.782 local terms energy: -118.860909 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -33.232 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: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -358.038854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.038854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.534157 (E_RNA) where: Base-Base interactions energy: -241.644 where: short stacking energy: -109.067 Base-Backbone interact. energy: -0.024 local terms energy: -116.866189 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -31.123 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: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -361.293025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.293025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.558755 (E_RNA) where: Base-Base interactions energy: -242.934 where: short stacking energy: -111.774 Base-Backbone interact. energy: -0.055 local terms energy: -118.569531 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -337.408954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.408954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.650611 (E_RNA) where: Base-Base interactions energy: -231.324 where: short stacking energy: -98.877 Base-Backbone interact. energy: 1.372 local terms energy: -107.698444 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -31.873 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -351.566137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.566137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.636177 (E_RNA) where: Base-Base interactions energy: -241.347 where: short stacking energy: -100.520 Base-Backbone interact. energy: -0.621 local terms energy: -109.668739 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -333.995819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.995819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.062338 (E_RNA) where: Base-Base interactions energy: -236.505 where: short stacking energy: -91.488 Base-Backbone interact. energy: 0.164 local terms energy: -97.721165 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -29.158 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -335.121271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.121271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.376447 (E_RNA) where: Base-Base interactions energy: -236.361 where: short stacking energy: -102.442 Base-Backbone interact. energy: -0.010 local terms energy: -99.005328 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -27.963 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: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -332.476075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.476075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.634745 (E_RNA) where: Base-Base interactions energy: -229.347 where: short stacking energy: -99.078 Base-Backbone interact. energy: -0.182 local terms energy: -103.105184 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -31.082 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: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -400.649607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.649607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.811058 (E_RNA) where: Base-Base interactions energy: -271.584 where: short stacking energy: -125.364 Base-Backbone interact. energy: -2.605 local terms energy: -126.622412 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -38.107 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: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -384.963732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.963732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.049093 (E_RNA) where: Base-Base interactions energy: -255.664 where: short stacking energy: -118.274 Base-Backbone interact. energy: -0.007 local terms energy: -129.377814 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -379.657255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.657255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.729659 (E_RNA) where: Base-Base interactions energy: -256.844 where: short stacking energy: -112.507 Base-Backbone interact. energy: -0.002 local terms energy: -122.883502 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -365.172993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.172993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.606855 (E_RNA) where: Base-Base interactions energy: -238.661 where: short stacking energy: -105.711 Base-Backbone interact. energy: -0.075 local terms energy: -126.870895 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -366.248605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.248605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.507949 (E_RNA) where: Base-Base interactions energy: -249.941 where: short stacking energy: -111.508 Base-Backbone interact. energy: -0.018 local terms energy: -116.548982 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -340.551427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.551427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.887676 (E_RNA) where: Base-Base interactions energy: -235.822 where: short stacking energy: -116.188 Base-Backbone interact. energy: -0.476 local terms energy: -104.590086 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: -32.355 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -343.446037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.446037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.558274 (E_RNA) where: Base-Base interactions energy: -244.713 where: short stacking energy: -104.081 Base-Backbone interact. energy: -0.157 local terms energy: -98.688676 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -36.270 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: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -356.459875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.459875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.669325 (E_RNA) where: Base-Base interactions energy: -247.716 where: short stacking energy: -105.650 Base-Backbone interact. energy: -0.075 local terms energy: -108.878512 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -31.076 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: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -331.221203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.221203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.039663 (E_RNA) where: Base-Base interactions energy: -224.569 where: short stacking energy: -94.261 Base-Backbone interact. energy: -0.067 local terms energy: -107.403699 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -33.617 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: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -319.042066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.042066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.911083 (E_RNA) where: Base-Base interactions energy: -216.736 where: short stacking energy: -95.614 Base-Backbone interact. energy: -0.185 local terms energy: -102.989739 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -26.707 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -392.430636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.430636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.706616 (E_RNA) where: Base-Base interactions energy: -276.305 where: short stacking energy: -122.417 Base-Backbone interact. energy: -0.365 local terms energy: -116.037012 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -388.296046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.296046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.395988 (E_RNA) where: Base-Base interactions energy: -262.123 where: short stacking energy: -119.475 Base-Backbone interact. energy: -0.001 local terms energy: -126.271623 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -381.206399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.206399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.289854 (E_RNA) where: Base-Base interactions energy: -262.132 where: short stacking energy: -113.807 Base-Backbone interact. energy: 0.125 local terms energy: -119.281945 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -32.538 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -366.790924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.790924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.923092 (E_RNA) where: Base-Base interactions energy: -251.416 where: short stacking energy: -109.065 Base-Backbone interact. energy: -0.090 local terms energy: -115.417916 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -38.418 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: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -373.364452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.364452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.580997 (E_RNA) where: Base-Base interactions energy: -245.465 where: short stacking energy: -116.604 Base-Backbone interact. energy: -0.007 local terms energy: -128.108342 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -345.417934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.417934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.509375 (E_RNA) where: Base-Base interactions energy: -234.264 where: short stacking energy: -105.585 Base-Backbone interact. energy: -0.262 local terms energy: -110.983134 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -30.564 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: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -357.770353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.770353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.303662 (E_RNA) where: Base-Base interactions energy: -238.389 where: short stacking energy: -107.077 Base-Backbone interact. energy: -0.034 local terms energy: -119.881192 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -32.085 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: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -341.270705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.270705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.352407 (E_RNA) where: Base-Base interactions energy: -235.229 where: short stacking energy: -99.078 Base-Backbone interact. energy: -0.331 local terms energy: -105.792437 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -30.438 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -323.014723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.014723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.250395 (E_RNA) where: Base-Base interactions energy: -225.357 where: short stacking energy: -99.021 Base-Backbone interact. energy: -0.165 local terms energy: -97.728694 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -25.868 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: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -328.919648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.919648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.960791 (E_RNA) where: Base-Base interactions energy: -222.466 where: short stacking energy: -101.760 Base-Backbone interact. energy: -0.006 local terms energy: -108.488978 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -398.656624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.656624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.661528 (E_RNA) where: Base-Base interactions energy: -270.151 where: short stacking energy: -121.286 Base-Backbone interact. energy: -0.194 local terms energy: -128.316627 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -376.082113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.082113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.141937 (E_RNA) where: Base-Base interactions energy: -258.639 where: short stacking energy: -113.568 Base-Backbone interact. energy: -0.016 local terms energy: -117.486422 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -32.735 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: 401 Temperature: 1.000000 Total energy: -379.541740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.541740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.642287 (E_RNA) where: Base-Base interactions energy: -256.291 where: short stacking energy: -116.097 Base-Backbone interact. energy: -0.650 local terms energy: -122.701591 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -368.455751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.455751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.547638 (E_RNA) where: Base-Base interactions energy: -248.789 where: short stacking energy: -114.636 Base-Backbone interact. energy: -0.046 local terms energy: -119.712844 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -376.219075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.219075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.316355 (E_RNA) where: Base-Base interactions energy: -264.516 where: short stacking energy: -115.377 Base-Backbone interact. energy: -0.108 local terms energy: -111.691803 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -30.775 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: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -349.143901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.143901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.027333 (E_RNA) where: Base-Base interactions energy: -239.070 where: short stacking energy: -104.445 Base-Backbone interact. energy: -0.103 local terms energy: -110.854654 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -355.137846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.137846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.863812 (E_RNA) where: Base-Base interactions energy: -246.801 where: short stacking energy: -113.011 Base-Backbone interact. energy: -0.087 local terms energy: -108.975980 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -347.099294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.099294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.341643 (E_RNA) where: Base-Base interactions energy: -231.993 where: short stacking energy: -104.506 Base-Backbone interact. energy: -0.598 local terms energy: -114.749847 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -34.340 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: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -338.057796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.057796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.395954 (E_RNA) where: Base-Base interactions energy: -234.494 where: short stacking energy: -102.778 Base-Backbone interact. energy: -0.488 local terms energy: -103.414342 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -320.313827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.313827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.565462 (E_RNA) where: Base-Base interactions energy: -216.921 where: short stacking energy: -89.769 Base-Backbone interact. energy: 0.548 local terms energy: -104.192728 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -31.359 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: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -393.106457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.106457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.111328 (E_RNA) where: Base-Base interactions energy: -259.079 where: short stacking energy: -118.462 Base-Backbone interact. energy: -0.195 local terms energy: -133.836937 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -383.181075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.181075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.241349 (E_RNA) where: Base-Base interactions energy: -265.081 where: short stacking energy: -117.313 Base-Backbone interact. energy: -0.350 local terms energy: -117.810644 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -375.205634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.205634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.580589 (E_RNA) where: Base-Base interactions energy: -250.702 where: short stacking energy: -115.706 Base-Backbone interact. energy: -0.290 local terms energy: -124.587981 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -37.212 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: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -360.964055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.964055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.326090 (E_RNA) where: Base-Base interactions energy: -237.912 where: short stacking energy: -108.655 Base-Backbone interact. energy: -0.082 local terms energy: -123.331983 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -31.690 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -356.869471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.869471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.968838 (E_RNA) where: Base-Base interactions energy: -250.785 where: short stacking energy: -111.956 Base-Backbone interact. energy: -0.106 local terms energy: -106.078347 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -32.899 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: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -350.497412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.497412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.835773 (E_RNA) where: Base-Base interactions energy: -236.990 where: short stacking energy: -101.533 Base-Backbone interact. energy: 0.159 local terms energy: -114.004919 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -33.389 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: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -352.076541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.076541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.349917 (E_RNA) where: Base-Base interactions energy: -233.473 where: short stacking energy: -100.084 Base-Backbone interact. energy: -0.533 local terms energy: -118.343255 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -31.421 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -340.554805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.554805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.891826 (E_RNA) where: Base-Base interactions energy: -224.431 where: short stacking energy: -102.222 Base-Backbone interact. energy: -0.384 local terms energy: -116.077338 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -33.071 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: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -329.102956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.102956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.996258 (E_RNA) where: Base-Base interactions energy: -223.523 where: short stacking energy: -91.340 Base-Backbone interact. energy: -0.021 local terms energy: -106.451660 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -31.335 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -334.925061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.925061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.443829 (E_RNA) where: Base-Base interactions energy: -232.257 where: short stacking energy: -97.417 Base-Backbone interact. energy: -0.450 local terms energy: -102.736322 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -30.550 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: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -400.351506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.351506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.372304 (E_RNA) where: Base-Base interactions energy: -270.065 where: short stacking energy: -119.477 Base-Backbone interact. energy: -0.046 local terms energy: -130.260892 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -37.852 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: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -393.332558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.332558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.453299 (E_RNA) where: Base-Base interactions energy: -264.068 where: short stacking energy: -116.872 Base-Backbone interact. energy: 1.223 local terms energy: -130.607940 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -34.516 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: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -375.317465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.317465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.458165 (E_RNA) where: Base-Base interactions energy: -257.789 where: short stacking energy: -117.365 Base-Backbone interact. energy: -0.032 local terms energy: -117.637205 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -365.546612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.546612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.087756 (E_RNA) where: Base-Base interactions energy: -242.322 where: short stacking energy: -103.583 Base-Backbone interact. energy: -0.141 local terms energy: -123.624278 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -35.382 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: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -354.889252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.889252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.339243 (E_RNA) where: Base-Base interactions energy: -248.057 where: short stacking energy: -109.995 Base-Backbone interact. energy: -0.091 local terms energy: -107.191574 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -352.579790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.579790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.666724 (E_RNA) where: Base-Base interactions energy: -233.205 where: short stacking energy: -105.132 Base-Backbone interact. energy: -0.645 local terms energy: -118.816952 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -345.759959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.759959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.856465 (E_RNA) where: Base-Base interactions energy: -242.604 where: short stacking energy: -107.571 Base-Backbone interact. energy: -0.126 local terms energy: -103.126182 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -32.284 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: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -350.930472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.930472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.149713 (E_RNA) where: Base-Base interactions energy: -235.936 where: short stacking energy: -106.310 Base-Backbone interact. energy: -1.083 local terms energy: -114.130541 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -32.602 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: 403 Temperature: 1.300000 Total energy: -319.389870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.389870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.646640 (E_RNA) where: Base-Base interactions energy: -219.508 where: short stacking energy: -89.386 Base-Backbone interact. energy: 1.472 local terms energy: -101.611063 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -25.991 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -313.818678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.818678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.303167 (E_RNA) where: Base-Base interactions energy: -208.821 where: short stacking energy: -90.878 Base-Backbone interact. energy: -0.372 local terms energy: -105.110188 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -30.864 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -395.889710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.889710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.003995 (E_RNA) where: Base-Base interactions energy: -271.779 where: short stacking energy: -126.108 Base-Backbone interact. energy: -0.001 local terms energy: -124.224693 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -389.192896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.192896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.267453 (E_RNA) where: Base-Base interactions energy: -264.422 where: short stacking energy: -120.081 Base-Backbone interact. energy: -0.005 local terms energy: -124.840821 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -388.439400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.439400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.487312 (E_RNA) where: Base-Base interactions energy: -258.576 where: short stacking energy: -121.051 Base-Backbone interact. energy: -0.638 local terms energy: -129.273108 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -373.626265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.626265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.163347 (E_RNA) where: Base-Base interactions energy: -258.627 where: short stacking energy: -118.280 Base-Backbone interact. energy: -0.487 local terms energy: -115.049893 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -362.962651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.962651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.236591 (E_RNA) where: Base-Base interactions energy: -241.156 where: short stacking energy: -111.073 Base-Backbone interact. energy: -0.117 local terms energy: -121.963100 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -33.461 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -353.089248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.089248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.435434 (E_RNA) where: Base-Base interactions energy: -238.319 where: short stacking energy: -105.738 Base-Backbone interact. energy: -0.930 local terms energy: -114.186603 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -31.975 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: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -338.579521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.579521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.093987 (E_RNA) where: Base-Base interactions energy: -240.730 where: short stacking energy: -95.603 Base-Backbone interact. energy: -0.109 local terms energy: -98.254565 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -7.860 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -30.850 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: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -344.525687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.525687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.811679 (E_RNA) where: Base-Base interactions energy: -240.905 where: short stacking energy: -104.145 Base-Backbone interact. energy: -0.063 local terms energy: -103.843587 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -31.696 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: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -341.314600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.314600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.788195 (E_RNA) where: Base-Base interactions energy: -234.203 where: short stacking energy: -100.498 Base-Backbone interact. energy: -0.049 local terms energy: -107.536903 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -32.393 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -323.190864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.190864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.442660 (E_RNA) where: Base-Base interactions energy: -223.491 where: short stacking energy: -95.045 Base-Backbone interact. energy: -0.002 local terms energy: -99.949023 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -29.733 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: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -394.051079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.051079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.232857 (E_RNA) where: Base-Base interactions energy: -276.983 where: short stacking energy: -125.081 Base-Backbone interact. energy: -0.001 local terms energy: -117.249636 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -36.896 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: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -388.872397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.872397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.907546 (E_RNA) where: Base-Base interactions energy: -269.501 where: short stacking energy: -127.622 Base-Backbone interact. energy: -0.630 local terms energy: -118.776085 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -35.216 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: 405 Temperature: 1.000000 Total energy: -367.594518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.594518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.798484 (E_RNA) where: Base-Base interactions energy: -244.955 where: short stacking energy: -109.487 Base-Backbone interact. energy: -0.759 local terms energy: -122.084604 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -34.401 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: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -392.844328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.844328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.889417 (E_RNA) where: Base-Base interactions energy: -258.548 where: short stacking energy: -120.547 Base-Backbone interact. energy: -0.002 local terms energy: -134.338500 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -37.678 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: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -353.901831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.901831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.969122 (E_RNA) where: Base-Base interactions energy: -244.068 where: short stacking energy: -101.505 Base-Backbone interact. energy: -0.308 local terms energy: -109.592514 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -32.869 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: 405 Temperature: 1.150000 Total energy: -361.585586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.585586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.903090 (E_RNA) where: Base-Base interactions energy: -243.949 where: short stacking energy: -106.031 Base-Backbone interact. energy: -0.045 local terms energy: -117.909043 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -31.256 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -343.735825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.735825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.083024 (E_RNA) where: Base-Base interactions energy: -234.434 where: short stacking energy: -98.477 Base-Backbone interact. energy: -0.352 local terms energy: -109.296491 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -31.772 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -338.245165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.245165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.336553 (E_RNA) where: Base-Base interactions energy: -225.858 where: short stacking energy: -93.398 Base-Backbone interact. energy: 1.008 local terms energy: -113.486436 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -27.407 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -322.171839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.171839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.775213 (E_RNA) where: Base-Base interactions energy: -222.362 where: short stacking energy: -96.914 Base-Backbone interact. energy: -0.059 local terms energy: -100.354037 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -27.755 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -321.638669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.638669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.394026 (E_RNA) where: Base-Base interactions energy: -217.082 where: short stacking energy: -95.059 Base-Backbone interact. energy: -0.301 local terms energy: -105.011006 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -31.237 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -390.436112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.436112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.626598 (E_RNA) where: Base-Base interactions energy: -264.250 where: short stacking energy: -119.587 Base-Backbone interact. energy: -0.094 local terms energy: -126.283347 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -384.994503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.994503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.252877 (E_RNA) where: Base-Base interactions energy: -266.691 where: short stacking energy: -116.356 Base-Backbone interact. energy: -0.578 local terms energy: -117.983988 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -31.829 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -387.188083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.188083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.206611 (E_RNA) where: Base-Base interactions energy: -259.723 where: short stacking energy: -110.496 Base-Backbone interact. energy: -0.213 local terms energy: -127.270224 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -364.382976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.382976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.049031 (E_RNA) where: Base-Base interactions energy: -251.597 where: short stacking energy: -113.746 Base-Backbone interact. energy: -0.353 local terms energy: -113.098975 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -356.268224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.268224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.343616 (E_RNA) where: Base-Base interactions energy: -240.832 where: short stacking energy: -111.466 Base-Backbone interact. energy: -0.015 local terms energy: -115.496418 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -33.349 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: 406 Temperature: 1.150000 Total energy: -349.130534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.130534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.469035 (E_RNA) where: Base-Base interactions energy: -231.463 where: short stacking energy: -105.352 Base-Backbone interact. energy: -0.002 local terms energy: -118.004473 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -356.532800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.532800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.103073 (E_RNA) where: Base-Base interactions energy: -242.542 where: short stacking energy: -115.748 Base-Backbone interact. energy: -0.012 local terms energy: -114.549105 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -32.100 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -336.826989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.826989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.575086 (E_RNA) where: Base-Base interactions energy: -219.500 where: short stacking energy: -93.465 Base-Backbone interact. energy: -0.022 local terms energy: -118.052867 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -333.373298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.373298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.373298 (E_RNA) where: Base-Base interactions energy: -225.537 where: short stacking energy: -105.648 Base-Backbone interact. energy: -0.638 local terms energy: -107.198653 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -30.792 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -308.916442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.916442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.518051 (E_RNA) where: Base-Base interactions energy: -214.323 where: short stacking energy: -85.604 Base-Backbone interact. energy: 0.029 local terms energy: -95.224203 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -25.008 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: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -397.264513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.264513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.314000 (E_RNA) where: Base-Base interactions energy: -265.505 where: short stacking energy: -115.241 Base-Backbone interact. energy: -0.706 local terms energy: -131.102947 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -379.432020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.432020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.774643 (E_RNA) where: Base-Base interactions energy: -255.614 where: short stacking energy: -108.467 Base-Backbone interact. energy: -0.010 local terms energy: -124.149813 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -33.939 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: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -381.855940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.855940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.976176 (E_RNA) where: Base-Base interactions energy: -258.297 where: short stacking energy: -120.352 Base-Backbone interact. energy: -0.001 local terms energy: -123.678694 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -36.759 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: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -370.597342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.597342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.616400 (E_RNA) where: Base-Base interactions energy: -261.793 where: short stacking energy: -119.265 Base-Backbone interact. energy: -0.836 local terms energy: -107.987671 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -32.394 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -363.604936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.604936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.984468 (E_RNA) where: Base-Base interactions energy: -244.611 where: short stacking energy: -113.798 Base-Backbone interact. energy: -0.002 local terms energy: -119.371183 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -36.781 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: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -362.047104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.047104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.299403 (E_RNA) where: Base-Base interactions energy: -253.439 where: short stacking energy: -117.650 Base-Backbone interact. energy: -0.251 local terms energy: -108.609391 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -29.605 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -342.383675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.383675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.626321 (E_RNA) where: Base-Base interactions energy: -242.438 where: short stacking energy: -111.119 Base-Backbone interact. energy: -0.571 local terms energy: -99.617729 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -30.876 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: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -350.126962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.126962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.212264 (E_RNA) where: Base-Base interactions energy: -238.599 where: short stacking energy: -104.220 Base-Backbone interact. energy: -1.124 local terms energy: -110.488598 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -323.668338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.668338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.843753 (E_RNA) where: Base-Base interactions energy: -222.154 where: short stacking energy: -97.048 Base-Backbone interact. energy: -0.012 local terms energy: -101.677824 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -298.242271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.242271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.218622 (E_RNA) where: Base-Base interactions energy: -202.362 where: short stacking energy: -81.591 Base-Backbone interact. energy: -0.116 local terms energy: -100.740827 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -395.866673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.866673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.944579 (E_RNA) where: Base-Base interactions energy: -271.977 where: short stacking energy: -124.271 Base-Backbone interact. energy: -1.277 local terms energy: -122.691450 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -388.481308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.481308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.518787 (E_RNA) where: Base-Base interactions energy: -261.960 where: short stacking energy: -118.065 Base-Backbone interact. energy: -0.740 local terms energy: -125.818805 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -378.402676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.402676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.478396 (E_RNA) where: Base-Base interactions energy: -260.485 where: short stacking energy: -119.352 Base-Backbone interact. energy: -0.023 local terms energy: -117.970217 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -361.747094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.747094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.812170 (E_RNA) where: Base-Base interactions energy: -248.998 where: short stacking energy: -106.556 Base-Backbone interact. energy: -0.027 local terms energy: -112.787818 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -33.136 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: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -357.240561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.240561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.909430 (E_RNA) where: Base-Base interactions energy: -245.836 where: short stacking energy: -108.125 Base-Backbone interact. energy: 0.060 local terms energy: -112.133436 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -34.047 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: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -360.147186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.147186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.407488 (E_RNA) where: Base-Base interactions energy: -252.963 where: short stacking energy: -118.595 Base-Backbone interact. energy: -0.292 local terms energy: -107.152565 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -35.106 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: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -341.697361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.697361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.088700 (E_RNA) where: Base-Base interactions energy: -239.605 where: short stacking energy: -101.224 Base-Backbone interact. energy: -0.734 local terms energy: -101.749702 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -31.051 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -328.369504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.369504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.029161 (E_RNA) where: Base-Base interactions energy: -222.792 where: short stacking energy: -96.503 Base-Backbone interact. energy: -0.004 local terms energy: -106.232516 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -331.057148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.057148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.310526 (E_RNA) where: Base-Base interactions energy: -230.071 where: short stacking energy: -94.364 Base-Backbone interact. energy: -0.111 local terms energy: -101.128730 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -27.347 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -306.523543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.523543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.544262 (E_RNA) where: Base-Base interactions energy: -218.625 where: short stacking energy: -89.638 Base-Backbone interact. energy: 0.691 local terms energy: -88.610661 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -24.160 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -394.211265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.211265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.359074 (E_RNA) where: Base-Base interactions energy: -263.525 where: short stacking energy: -124.069 Base-Backbone interact. energy: -0.039 local terms energy: -130.794836 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -39.546 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: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -393.886350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.886350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.960513 (E_RNA) where: Base-Base interactions energy: -266.125 where: short stacking energy: -116.162 Base-Backbone interact. energy: 0.005 local terms energy: -127.840084 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -32.596 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -379.192109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.192109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.465170 (E_RNA) where: Base-Base interactions energy: -264.181 where: short stacking energy: -122.879 Base-Backbone interact. energy: -0.016 local terms energy: -115.268405 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -36.835 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: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -368.023481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.023481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.267115 (E_RNA) where: Base-Base interactions energy: -253.449 where: short stacking energy: -107.775 Base-Backbone interact. energy: -0.294 local terms energy: -114.524166 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -362.905234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.905234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.272900 (E_RNA) where: Base-Base interactions energy: -245.346 where: short stacking energy: -110.342 Base-Backbone interact. energy: -0.096 local terms energy: -117.830666 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -32.572 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -355.289364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.289364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.375871 (E_RNA) where: Base-Base interactions energy: -239.182 where: short stacking energy: -103.544 Base-Backbone interact. energy: -0.004 local terms energy: -116.188940 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -352.833154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.833154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.984543 (E_RNA) where: Base-Base interactions energy: -235.343 where: short stacking energy: -101.827 Base-Backbone interact. energy: -0.009 local terms energy: -117.632294 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -340.911787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.911787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.235927 (E_RNA) where: Base-Base interactions energy: -239.048 where: short stacking energy: -100.209 Base-Backbone interact. energy: -0.073 local terms energy: -102.115040 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -31.553 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: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -327.167643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.167643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.329917 (E_RNA) where: Base-Base interactions energy: -228.060 where: short stacking energy: -98.129 Base-Backbone interact. energy: -0.015 local terms energy: -99.254711 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -29.698 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: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -317.114764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.114764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.544453 (E_RNA) where: Base-Base interactions energy: -217.600 where: short stacking energy: -88.566 Base-Backbone interact. energy: 1.309 local terms energy: -101.254264 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -27.948 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: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -387.031908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.031908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.157127 (E_RNA) where: Base-Base interactions energy: -267.530 where: short stacking energy: -114.306 Base-Backbone interact. energy: -0.035 local terms energy: -119.592250 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -33.418 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: 410 Temperature: 0.950000 Total energy: -392.730078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.730078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.803537 (E_RNA) where: Base-Base interactions energy: -269.782 where: short stacking energy: -123.184 Base-Backbone interact. energy: -1.627 local terms energy: -121.394622 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -395.966700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.966700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.966700 (E_RNA) where: Base-Base interactions energy: -264.060 where: short stacking energy: -116.636 Base-Backbone interact. energy: -1.803 local terms energy: -130.103205 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -369.879708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.879708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.104247 (E_RNA) where: Base-Base interactions energy: -252.069 where: short stacking energy: -107.470 Base-Backbone interact. energy: -0.251 local terms energy: -117.783764 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -29.833 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: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -360.455306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.455306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.689070 (E_RNA) where: Base-Base interactions energy: -238.992 where: short stacking energy: -106.279 Base-Backbone interact. energy: -0.033 local terms energy: -121.664505 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -348.643351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.643351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.008397 (E_RNA) where: Base-Base interactions energy: -235.611 where: short stacking energy: -99.642 Base-Backbone interact. energy: -0.075 local terms energy: -113.322331 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -26.770 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: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -351.135899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.135899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.617695 (E_RNA) where: Base-Base interactions energy: -241.770 where: short stacking energy: -106.207 Base-Backbone interact. energy: -0.321 local terms energy: -109.527267 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -32.711 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: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -337.196148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.196148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.591124 (E_RNA) where: Base-Base interactions energy: -238.766 where: short stacking energy: -106.865 Base-Backbone interact. energy: 1.017 local terms energy: -99.842361 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -351.798551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.798551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.930814 (E_RNA) where: Base-Base interactions energy: -240.663 where: short stacking energy: -109.841 Base-Backbone interact. energy: -0.267 local terms energy: -111.001192 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -279.678379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.678379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.721377 (E_RNA) where: Base-Base interactions energy: -198.503 where: short stacking energy: -92.053 Base-Backbone interact. energy: -0.710 local terms energy: -83.507954 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -24.085 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -398.187606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.187606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.199375 (E_RNA) where: Base-Base interactions energy: -275.543 where: short stacking energy: -120.529 Base-Backbone interact. energy: -0.198 local terms energy: -122.458849 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -31.106 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -375.865989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.865989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.089579 (E_RNA) where: Base-Base interactions energy: -262.018 where: short stacking energy: -116.240 Base-Backbone interact. energy: 1.058 local terms energy: -115.129555 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -34.650 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: 411 Temperature: 1.000000 Total energy: -375.234503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.234503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.665458 (E_RNA) where: Base-Base interactions energy: -260.675 where: short stacking energy: -113.802 Base-Backbone interact. energy: -0.006 local terms energy: -114.985224 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -32.753 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: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -364.462851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.462851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.679955 (E_RNA) where: Base-Base interactions energy: -250.215 where: short stacking energy: -105.278 Base-Backbone interact. energy: -1.430 local terms energy: -113.034969 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -33.289 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: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -360.444513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.444513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.701920 (E_RNA) where: Base-Base interactions energy: -241.204 where: short stacking energy: -105.765 Base-Backbone interact. energy: -0.076 local terms energy: -119.421302 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -34.404 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -358.960193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.960193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.173334 (E_RNA) where: Base-Base interactions energy: -247.045 where: short stacking energy: -110.471 Base-Backbone interact. energy: -0.030 local terms energy: -112.098835 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -347.247892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.247892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.301060 (E_RNA) where: Base-Base interactions energy: -245.536 where: short stacking energy: -111.781 Base-Backbone interact. energy: -0.615 local terms energy: -101.150290 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -29.204 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: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -336.301319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.301319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.926872 (E_RNA) where: Base-Base interactions energy: -228.656 where: short stacking energy: -97.568 Base-Backbone interact. energy: -1.265 local terms energy: -107.005639 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -332.527712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.527712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.983193 (E_RNA) where: Base-Base interactions energy: -227.375 where: short stacking energy: -99.159 Base-Backbone interact. energy: -0.106 local terms energy: -105.502070 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -27.840 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -282.331178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.331178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.983528 (E_RNA) where: Base-Base interactions energy: -197.093 where: short stacking energy: -89.393 Base-Backbone interact. energy: -0.103 local terms energy: -88.787292 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -388.844965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.844965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.139388 (E_RNA) where: Base-Base interactions energy: -259.049 where: short stacking energy: -118.875 Base-Backbone interact. energy: -0.357 local terms energy: -129.733661 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -382.311682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.311682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.577467 (E_RNA) where: Base-Base interactions energy: -256.933 where: short stacking energy: -110.578 Base-Backbone interact. energy: 0.804 local terms energy: -126.448758 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -370.155660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.155660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.166644 (E_RNA) where: Base-Base interactions energy: -255.617 where: short stacking energy: -120.249 Base-Backbone interact. energy: -0.103 local terms energy: -114.446608 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -37.106 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: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -368.046566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.046566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.259788 (E_RNA) where: Base-Base interactions energy: -255.366 where: short stacking energy: -112.483 Base-Backbone interact. energy: -0.075 local terms energy: -112.818350 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -33.249 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -366.659479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.659479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.771398 (E_RNA) where: Base-Base interactions energy: -260.975 where: short stacking energy: -109.422 Base-Backbone interact. energy: -0.010 local terms energy: -105.785921 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -359.011572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.011572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.042407 (E_RNA) where: Base-Base interactions energy: -241.510 where: short stacking energy: -106.638 Base-Backbone interact. energy: -0.006 local terms energy: -117.526257 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -344.041852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.041852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.189574 (E_RNA) where: Base-Base interactions energy: -245.087 where: short stacking energy: -106.270 Base-Backbone interact. energy: -0.106 local terms energy: -98.996659 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -343.166309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.166309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.934767 (E_RNA) where: Base-Base interactions energy: -233.329 where: short stacking energy: -99.236 Base-Backbone interact. energy: -0.103 local terms energy: -110.503069 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -341.136045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.136045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.479378 (E_RNA) where: Base-Base interactions energy: -222.888 where: short stacking energy: -100.378 Base-Backbone interact. energy: -0.056 local terms energy: -118.535265 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -325.334149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.334149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.676790 (E_RNA) where: Base-Base interactions energy: -234.061 where: short stacking energy: -104.837 Base-Backbone interact. energy: -0.130 local terms energy: -91.486480 where: bonds (distance) C4'-P energy: -8.965 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -30.322 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: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -393.593933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.593933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.779951 (E_RNA) where: Base-Base interactions energy: -258.821 where: short stacking energy: -119.093 Base-Backbone interact. energy: -0.029 local terms energy: -134.930083 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -38.070 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: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -387.808790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.808790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.084481 (E_RNA) where: Base-Base interactions energy: -267.036 where: short stacking energy: -119.556 Base-Backbone interact. energy: -1.025 local terms energy: -120.023285 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -380.313699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.313699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.490768 (E_RNA) where: Base-Base interactions energy: -258.599 where: short stacking energy: -113.425 Base-Backbone interact. energy: -0.440 local terms energy: -121.451782 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -370.375938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.375938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.520047 (E_RNA) where: Base-Base interactions energy: -257.681 where: short stacking energy: -119.866 Base-Backbone interact. energy: -0.798 local terms energy: -112.040939 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -37.882 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: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -367.338996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.338996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.449718 (E_RNA) where: Base-Base interactions energy: -249.511 where: short stacking energy: -110.209 Base-Backbone interact. energy: -0.106 local terms energy: -117.833213 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -32.866 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: 413 Temperature: 1.150000 Total energy: -345.177414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.177414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.435674 (E_RNA) where: Base-Base interactions energy: -232.376 where: short stacking energy: -97.125 Base-Backbone interact. energy: -0.336 local terms energy: -112.722948 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -30.294 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -355.675063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.675063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.910121 (E_RNA) where: Base-Base interactions energy: -247.341 where: short stacking energy: -115.267 Base-Backbone interact. energy: -0.159 local terms energy: -108.410438 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -30.001 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: 413 Temperature: 1.250000 Total energy: -357.100644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.100644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.418432 (E_RNA) where: Base-Base interactions energy: -248.154 where: short stacking energy: -108.983 Base-Backbone interact. energy: -0.039 local terms energy: -109.225606 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -30.698 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -339.723608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.723608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.017746 (E_RNA) where: Base-Base interactions energy: -231.254 where: short stacking energy: -99.625 Base-Backbone interact. energy: -0.252 local terms energy: -108.512306 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -319.774538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.774538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.118421 (E_RNA) where: Base-Base interactions energy: -225.921 where: short stacking energy: -100.998 Base-Backbone interact. energy: -0.346 local terms energy: -93.851375 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -30.001 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: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -389.416508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.416508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.601158 (E_RNA) where: Base-Base interactions energy: -275.976 where: short stacking energy: -123.154 Base-Backbone interact. energy: -0.102 local terms energy: -113.523690 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -385.938380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.938380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.079424 (E_RNA) where: Base-Base interactions energy: -266.803 where: short stacking energy: -124.526 Base-Backbone interact. energy: -0.049 local terms energy: -119.226895 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -35.858 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: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -375.033612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.033612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.246580 (E_RNA) where: Base-Base interactions energy: -260.034 where: short stacking energy: -109.949 Base-Backbone interact. energy: -0.434 local terms energy: -114.778707 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -383.099990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.099990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.368458 (E_RNA) where: Base-Base interactions energy: -262.710 where: short stacking energy: -119.223 Base-Backbone interact. energy: 0.094 local terms energy: -120.752553 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -35.741 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: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -354.849991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.849991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.086783 (E_RNA) where: Base-Base interactions energy: -241.289 where: short stacking energy: -106.365 Base-Backbone interact. energy: -0.166 local terms energy: -113.632428 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -31.027 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -351.034509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.034509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.349184 (E_RNA) where: Base-Base interactions energy: -240.504 where: short stacking energy: -104.332 Base-Backbone interact. energy: 0.120 local terms energy: -110.965364 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -18.216 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: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -349.828128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.828128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.045311 (E_RNA) where: Base-Base interactions energy: -240.402 where: short stacking energy: -107.544 Base-Backbone interact. energy: -0.476 local terms energy: -109.167332 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -33.586 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: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -341.604003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.604003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.687940 (E_RNA) where: Base-Base interactions energy: -237.242 where: short stacking energy: -103.024 Base-Backbone interact. energy: -0.862 local terms energy: -103.583838 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -32.580 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -335.135986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.135986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.258987 (E_RNA) where: Base-Base interactions energy: -243.877 where: short stacking energy: -111.048 Base-Backbone interact. energy: 0.379 local terms energy: -91.760622 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -1.961 tors. eta vs tors. theta energy: -32.643 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: 414 Temperature: 1.350000 Total energy: -314.738922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.738922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.847199 (E_RNA) where: Base-Base interactions energy: -218.003 where: short stacking energy: -99.737 Base-Backbone interact. energy: -0.052 local terms energy: -96.792612 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -385.793165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.793165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.840481 (E_RNA) where: Base-Base interactions energy: -257.018 where: short stacking energy: -110.597 Base-Backbone interact. energy: -0.058 local terms energy: -128.764747 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -389.107198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.107198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.277785 (E_RNA) where: Base-Base interactions energy: -267.799 where: short stacking energy: -118.252 Base-Backbone interact. energy: -0.848 local terms energy: -120.630681 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -37.152 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: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -378.598186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.598186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.924528 (E_RNA) where: Base-Base interactions energy: -255.613 where: short stacking energy: -109.392 Base-Backbone interact. energy: -0.080 local terms energy: -123.231785 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -35.414 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: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -373.110322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.110322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.217238 (E_RNA) where: Base-Base interactions energy: -247.346 where: short stacking energy: -111.269 Base-Backbone interact. energy: 0.156 local terms energy: -126.027545 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -34.068 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: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -368.239192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.239192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.333762 (E_RNA) where: Base-Base interactions energy: -246.449 where: short stacking energy: -113.339 Base-Backbone interact. energy: -0.255 local terms energy: -121.630079 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -35.563 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: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -360.002326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.002326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.208255 (E_RNA) where: Base-Base interactions energy: -236.582 where: short stacking energy: -97.477 Base-Backbone interact. energy: -1.165 local terms energy: -122.461717 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -31.024 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: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -356.568913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.568913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.792321 (E_RNA) where: Base-Base interactions energy: -239.640 where: short stacking energy: -103.172 Base-Backbone interact. energy: -0.615 local terms energy: -116.537000 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -29.458 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -345.458161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.458161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.676571 (E_RNA) where: Base-Base interactions energy: -239.063 where: short stacking energy: -105.112 Base-Backbone interact. energy: -0.088 local terms energy: -106.524984 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -29.723 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -352.422435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.422435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.625762 (E_RNA) where: Base-Base interactions energy: -239.920 where: short stacking energy: -103.815 Base-Backbone interact. energy: -0.082 local terms energy: -112.623697 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -307.040827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.040827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.220877 (E_RNA) where: Base-Base interactions energy: -214.760 where: short stacking energy: -89.474 Base-Backbone interact. energy: -0.020 local terms energy: -92.439943 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -29.748 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: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -381.394314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.394314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.483940 (E_RNA) where: Base-Base interactions energy: -260.491 where: short stacking energy: -120.658 Base-Backbone interact. energy: -0.006 local terms energy: -120.986766 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -35.381 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: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -394.065015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.065015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.070824 (E_RNA) where: Base-Base interactions energy: -262.319 where: short stacking energy: -116.186 Base-Backbone interact. energy: -0.325 local terms energy: -131.427077 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -38.976 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: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -381.171892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.171892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.266195 (E_RNA) where: Base-Base interactions energy: -263.858 where: short stacking energy: -116.094 Base-Backbone interact. energy: -0.700 local terms energy: -116.707989 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -371.496594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.496594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.526616 (E_RNA) where: Base-Base interactions energy: -242.880 where: short stacking energy: -107.494 Base-Backbone interact. energy: -1.416 local terms energy: -127.231014 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -371.809059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.809059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.915382 (E_RNA) where: Base-Base interactions energy: -253.377 where: short stacking energy: -115.565 Base-Backbone interact. energy: -0.295 local terms energy: -118.243551 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -358.964878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.964878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.229513 (E_RNA) where: Base-Base interactions energy: -246.540 where: short stacking energy: -108.771 Base-Backbone interact. energy: -0.397 local terms energy: -112.293099 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -31.888 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -348.815680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.815680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.011088 (E_RNA) where: Base-Base interactions energy: -235.326 where: short stacking energy: -95.524 Base-Backbone interact. energy: -0.395 local terms energy: -113.290955 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -29.574 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: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -351.002236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.002236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.086283 (E_RNA) where: Base-Base interactions energy: -240.445 where: short stacking energy: -101.975 Base-Backbone interact. energy: -0.045 local terms energy: -110.596243 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -33.750 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: 416 Temperature: 1.300000 Total energy: -299.893106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.893106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.109425 (E_RNA) where: Base-Base interactions energy: -200.857 where: short stacking energy: -87.830 Base-Backbone interact. energy: -0.244 local terms energy: -100.007821 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -26.158 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -316.304007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.304007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.762077 (E_RNA) where: Base-Base interactions energy: -217.440 where: short stacking energy: -97.449 Base-Backbone interact. energy: -0.407 local terms energy: -98.915636 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -379.618276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.618276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.773292 (E_RNA) where: Base-Base interactions energy: -257.501 where: short stacking energy: -117.957 Base-Backbone interact. energy: -0.003 local terms energy: -122.270003 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -34.613 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: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -383.791123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.791123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.882543 (E_RNA) where: Base-Base interactions energy: -256.440 where: short stacking energy: -114.650 Base-Backbone interact. energy: -0.000 local terms energy: -127.442015 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -34.632 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: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -375.998877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.998877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.063969 (E_RNA) where: Base-Base interactions energy: -254.865 where: short stacking energy: -117.989 Base-Backbone interact. energy: 3.487 local terms energy: -124.686285 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -35.711 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: 417 Temperature: 1.050000 Total energy: -374.294507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.294507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.440291 (E_RNA) where: Base-Base interactions energy: -253.292 where: short stacking energy: -105.269 Base-Backbone interact. energy: -0.001 local terms energy: -121.147178 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -364.307628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.307628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.387966 (E_RNA) where: Base-Base interactions energy: -249.834 where: short stacking energy: -107.316 Base-Backbone interact. energy: -0.745 local terms energy: -113.809601 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -33.212 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: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -355.083327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.083327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.267684 (E_RNA) where: Base-Base interactions energy: -246.355 where: short stacking energy: -103.974 Base-Backbone interact. energy: -0.076 local terms energy: -108.837357 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -25.289 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: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -354.110316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.110316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.116654 (E_RNA) where: Base-Base interactions energy: -245.360 where: short stacking energy: -102.017 Base-Backbone interact. energy: -0.551 local terms energy: -108.205950 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -30.909 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -344.277369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.277369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.710462 (E_RNA) where: Base-Base interactions energy: -238.674 where: short stacking energy: -106.684 Base-Backbone interact. energy: -0.553 local terms energy: -105.484133 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -29.094 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -333.889887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.889887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.181904 (E_RNA) where: Base-Base interactions energy: -229.217 where: short stacking energy: -106.639 Base-Backbone interact. energy: -0.356 local terms energy: -104.609251 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -310.253132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.253132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.519749 (E_RNA) where: Base-Base interactions energy: -221.957 where: short stacking energy: -95.723 Base-Backbone interact. energy: -0.129 local terms energy: -88.433545 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -26.946 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: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -402.281310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.281310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.706741 (E_RNA) where: Base-Base interactions energy: -274.521 where: short stacking energy: -131.360 Base-Backbone interact. energy: 0.334 local terms energy: -128.520226 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -396.395589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.395589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.541141 (E_RNA) where: Base-Base interactions energy: -260.204 where: short stacking energy: -120.958 Base-Backbone interact. energy: -0.098 local terms energy: -136.239530 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -376.902221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.902221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.086006 (E_RNA) where: Base-Base interactions energy: -255.646 where: short stacking energy: -118.842 Base-Backbone interact. energy: -0.067 local terms energy: -121.373096 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -364.984975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.984975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.148138 (E_RNA) where: Base-Base interactions energy: -263.366 where: short stacking energy: -117.817 Base-Backbone interact. energy: -0.001 local terms energy: -101.780349 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -35.707 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: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -362.441033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.441033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.526116 (E_RNA) where: Base-Base interactions energy: -246.480 where: short stacking energy: -112.667 Base-Backbone interact. energy: -0.004 local terms energy: -116.042499 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -352.124181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.124181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.143394 (E_RNA) where: Base-Base interactions energy: -242.468 where: short stacking energy: -113.241 Base-Backbone interact. energy: -0.002 local terms energy: -109.674085 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -33.120 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: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -347.194877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.194877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.316359 (E_RNA) where: Base-Base interactions energy: -232.756 where: short stacking energy: -103.312 Base-Backbone interact. energy: -0.020 local terms energy: -114.539998 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -31.079 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: 418 Temperature: 1.250000 Total energy: -319.947978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.947978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.233533 (E_RNA) where: Base-Base interactions energy: -219.705 where: short stacking energy: -101.571 Base-Backbone interact. energy: -0.715 local terms energy: -99.813691 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -29.074 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -342.865340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.865340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.996416 (E_RNA) where: Base-Base interactions energy: -229.639 where: short stacking energy: -105.416 Base-Backbone interact. energy: -0.123 local terms energy: -113.234057 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -33.721 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: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -311.974236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.974236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.592069 (E_RNA) where: Base-Base interactions energy: -209.475 where: short stacking energy: -89.556 Base-Backbone interact. energy: 2.157 local terms energy: -105.274680 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -32.531 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -394.748722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.748722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.980383 (E_RNA) where: Base-Base interactions energy: -266.707 where: short stacking energy: -118.507 Base-Backbone interact. energy: -0.007 local terms energy: -128.266291 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -390.307284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.307284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.329404 (E_RNA) where: Base-Base interactions energy: -270.552 where: short stacking energy: -122.827 Base-Backbone interact. energy: -0.444 local terms energy: -119.333956 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -36.712 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: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -381.804461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.804461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.050690 (E_RNA) where: Base-Base interactions energy: -258.156 where: short stacking energy: -114.783 Base-Backbone interact. energy: -1.289 local terms energy: -122.605927 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -370.189144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.189144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.427784 (E_RNA) where: Base-Base interactions energy: -248.759 where: short stacking energy: -113.127 Base-Backbone interact. energy: -0.418 local terms energy: -121.250971 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -36.953 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: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -378.206877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.206877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.249846 (E_RNA) where: Base-Base interactions energy: -254.317 where: short stacking energy: -116.238 Base-Backbone interact. energy: -0.122 local terms energy: -123.810351 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -38.225 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: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -354.046293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.046293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.508504 (E_RNA) where: Base-Base interactions energy: -239.668 where: short stacking energy: -106.097 Base-Backbone interact. energy: -0.057 local terms energy: -114.783839 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -32.156 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: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -357.991977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.991977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.067537 (E_RNA) where: Base-Base interactions energy: -253.478 where: short stacking energy: -109.556 Base-Backbone interact. energy: -0.032 local terms energy: -104.557632 where: bonds (distance) C4'-P energy: -10.221 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -33.890 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: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -343.431445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.431445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.950652 (E_RNA) where: Base-Base interactions energy: -244.211 where: short stacking energy: -105.481 Base-Backbone interact. energy: 1.000 local terms energy: -100.740011 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -28.076 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -336.231036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.231036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.310445 (E_RNA) where: Base-Base interactions energy: -230.040 where: short stacking energy: -102.179 Base-Backbone interact. energy: -0.256 local terms energy: -106.014827 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -33.463 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: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -317.207214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.207214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.701377 (E_RNA) where: Base-Base interactions energy: -211.624 where: short stacking energy: -100.494 Base-Backbone interact. energy: -0.106 local terms energy: -105.971215 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -27.807 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: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -391.677776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.677776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.937038 (E_RNA) where: Base-Base interactions energy: -260.487 where: short stacking energy: -120.767 Base-Backbone interact. energy: -0.219 local terms energy: -131.230798 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -392.285973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.285973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.590119 (E_RNA) where: Base-Base interactions energy: -266.828 where: short stacking energy: -117.337 Base-Backbone interact. energy: -0.004 local terms energy: -125.758102 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -372.797075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.797075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.930719 (E_RNA) where: Base-Base interactions energy: -252.714 where: short stacking energy: -105.301 Base-Backbone interact. energy: -0.596 local terms energy: -119.620104 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -36.272 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: 420 Temperature: 1.050000 Total energy: -385.667599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.667599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.720184 (E_RNA) where: Base-Base interactions energy: -266.551 where: short stacking energy: -115.513 Base-Backbone interact. energy: -0.224 local terms energy: -118.944981 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -373.038542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.038542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.214045 (E_RNA) where: Base-Base interactions energy: -254.318 where: short stacking energy: -115.518 Base-Backbone interact. energy: -0.002 local terms energy: -118.893891 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -37.353 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: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -349.378437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.378437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.562660 (E_RNA) where: Base-Base interactions energy: -253.748 where: short stacking energy: -105.984 Base-Backbone interact. energy: -0.153 local terms energy: -95.661306 where: bonds (distance) C4'-P energy: -8.225 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -32.660 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: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -347.628933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.628933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.233127 (E_RNA) where: Base-Base interactions energy: -232.089 where: short stacking energy: -104.871 Base-Backbone interact. energy: -0.318 local terms energy: -115.826025 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -29.001 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: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -347.565040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.565040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.876379 (E_RNA) where: Base-Base interactions energy: -246.354 where: short stacking energy: -101.215 Base-Backbone interact. energy: -0.324 local terms energy: -101.198021 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -29.576 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: 420 Temperature: 1.300000 Total energy: -331.157208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.157208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.350417 (E_RNA) where: Base-Base interactions energy: -229.676 where: short stacking energy: -95.848 Base-Backbone interact. energy: -0.550 local terms energy: -101.124156 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -31.930 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: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -322.455376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.455376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.965893 (E_RNA) where: Base-Base interactions energy: -224.162 where: short stacking energy: -95.770 Base-Backbone interact. energy: -0.029 local terms energy: -98.774496 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -27.130 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: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -397.639368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.639368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.699611 (E_RNA) where: Base-Base interactions energy: -273.277 where: short stacking energy: -124.047 Base-Backbone interact. energy: -0.069 local terms energy: -124.353437 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -37.290 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: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -391.395409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.395409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.530445 (E_RNA) where: Base-Base interactions energy: -266.363 where: short stacking energy: -125.792 Base-Backbone interact. energy: -0.577 local terms energy: -124.590364 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -36.858 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: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -378.825825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.825825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.375869 (E_RNA) where: Base-Base interactions energy: -258.074 where: short stacking energy: -110.423 Base-Backbone interact. energy: -0.002 local terms energy: -121.300026 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -32.543 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: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -376.413904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.413904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.559526 (E_RNA) where: Base-Base interactions energy: -259.530 where: short stacking energy: -115.330 Base-Backbone interact. energy: -0.728 local terms energy: -116.301305 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -32.504 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: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -375.668253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.668253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.748727 (E_RNA) where: Base-Base interactions energy: -263.191 where: short stacking energy: -120.004 Base-Backbone interact. energy: -0.002 local terms energy: -112.555920 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -37.386 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: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -364.524227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.524227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.534504 (E_RNA) where: Base-Base interactions energy: -257.381 where: short stacking energy: -108.920 Base-Backbone interact. energy: -0.294 local terms energy: -106.859530 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -31.975 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -347.918377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.918377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.106556 (E_RNA) where: Base-Base interactions energy: -247.333 where: short stacking energy: -115.276 Base-Backbone interact. energy: -0.723 local terms energy: -100.050724 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -32.386 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: 421 Temperature: 1.250000 Total energy: -348.292531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.292531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.667802 (E_RNA) where: Base-Base interactions energy: -237.536 where: short stacking energy: -108.856 Base-Backbone interact. energy: -0.276 local terms energy: -110.856501 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -330.941320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.941320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.495561 (E_RNA) where: Base-Base interactions energy: -223.712 where: short stacking energy: -92.740 Base-Backbone interact. energy: -0.279 local terms energy: -107.504408 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -27.040 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: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -317.815527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.815527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.024658 (E_RNA) where: Base-Base interactions energy: -229.618 where: short stacking energy: -101.742 Base-Backbone interact. energy: -0.730 local terms energy: -87.676223 where: bonds (distance) C4'-P energy: -11.665 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -26.545 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -396.068278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.068278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.147681 (E_RNA) where: Base-Base interactions energy: -267.022 where: short stacking energy: -120.942 Base-Backbone interact. energy: -0.787 local terms energy: -128.338661 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -389.780204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.780204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.093706 (E_RNA) where: Base-Base interactions energy: -259.439 where: short stacking energy: -118.883 Base-Backbone interact. energy: -2.703 local terms energy: -127.951968 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -38.419 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -378.953277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.953277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.009605 (E_RNA) where: Base-Base interactions energy: -256.707 where: short stacking energy: -114.944 Base-Backbone interact. energy: -0.006 local terms energy: -122.296400 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -34.582 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: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -375.454657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.454657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.497344 (E_RNA) where: Base-Base interactions energy: -263.839 where: short stacking energy: -118.672 Base-Backbone interact. energy: -0.791 local terms energy: -110.867405 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -30.584 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: 422 Temperature: 1.100000 Total energy: -362.115538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.115538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.207873 (E_RNA) where: Base-Base interactions energy: -247.087 where: short stacking energy: -102.261 Base-Backbone interact. energy: 1.288 local terms energy: -116.408305 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -31.241 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -361.906491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.906491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.103455 (E_RNA) where: Base-Base interactions energy: -247.720 where: short stacking energy: -102.883 Base-Backbone interact. energy: -0.727 local terms energy: -113.655782 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -30.855 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -343.324794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.324794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.777379 (E_RNA) where: Base-Base interactions energy: -230.910 where: short stacking energy: -98.168 Base-Backbone interact. energy: -0.099 local terms energy: -112.768674 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -32.649 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: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -336.979733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.979733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.482129 (E_RNA) where: Base-Base interactions energy: -240.317 where: short stacking energy: -99.288 Base-Backbone interact. energy: -1.039 local terms energy: -96.126151 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: -31.278 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: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -351.666670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.666670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.073170 (E_RNA) where: Base-Base interactions energy: -236.971 where: short stacking energy: -104.953 Base-Backbone interact. energy: -0.010 local terms energy: -115.092228 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -35.389 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: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -332.746481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.746481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.098936 (E_RNA) where: Base-Base interactions energy: -232.315 where: short stacking energy: -102.339 Base-Backbone interact. energy: -0.145 local terms energy: -100.638976 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -28.429 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -396.478355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.478355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.677761 (E_RNA) where: Base-Base interactions energy: -265.921 where: short stacking energy: -119.880 Base-Backbone interact. energy: -0.009 local terms energy: -130.747828 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -381.025354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.025354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.079179 (E_RNA) where: Base-Base interactions energy: -263.240 where: short stacking energy: -118.915 Base-Backbone interact. energy: 0.086 local terms energy: -117.924651 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -34.751 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: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -369.718393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.718393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.000776 (E_RNA) where: Base-Base interactions energy: -258.499 where: short stacking energy: -113.718 Base-Backbone interact. energy: -0.163 local terms energy: -111.338651 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -32.520 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: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -375.891428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.891428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.930410 (E_RNA) where: Base-Base interactions energy: -262.779 where: short stacking energy: -113.584 Base-Backbone interact. energy: -0.894 local terms energy: -112.257549 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -32.526 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: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -358.019809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.019809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.270316 (E_RNA) where: Base-Base interactions energy: -241.882 where: short stacking energy: -106.689 Base-Backbone interact. energy: -0.043 local terms energy: -116.344986 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -34.588 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: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -357.723907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.723907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.132321 (E_RNA) where: Base-Base interactions energy: -238.319 where: short stacking energy: -108.155 Base-Backbone interact. energy: -0.010 local terms energy: -119.803415 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -36.461 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: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -348.853038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.853038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.196379 (E_RNA) where: Base-Base interactions energy: -239.284 where: short stacking energy: -105.711 Base-Backbone interact. energy: -0.006 local terms energy: -109.906254 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -34.537 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: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -341.055148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.055148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.388640 (E_RNA) where: Base-Base interactions energy: -239.207 where: short stacking energy: -104.208 Base-Backbone interact. energy: -0.664 local terms energy: -101.517055 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -31.370 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -334.782741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.782741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.117604 (E_RNA) where: Base-Base interactions energy: -228.739 where: short stacking energy: -101.320 Base-Backbone interact. energy: 0.079 local terms energy: -106.458143 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -31.454 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: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -335.229568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.229568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.650604 (E_RNA) where: Base-Base interactions energy: -225.547 where: short stacking energy: -95.061 Base-Backbone interact. energy: -0.471 local terms energy: -109.632847 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -32.525 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: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -389.136780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.136780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.327594 (E_RNA) where: Base-Base interactions energy: -263.813 where: short stacking energy: -120.379 Base-Backbone interact. energy: -0.349 local terms energy: -125.164810 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -35.177 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: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -383.407550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.407550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.582935 (E_RNA) where: Base-Base interactions energy: -263.688 where: short stacking energy: -124.652 Base-Backbone interact. energy: -0.253 local terms energy: -119.641469 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -35.676 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: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -378.536560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.536560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.623436 (E_RNA) where: Base-Base interactions energy: -259.844 where: short stacking energy: -118.116 Base-Backbone interact. energy: -0.000 local terms energy: -118.779183 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -34.864 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: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -371.219963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.219963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.820835 (E_RNA) where: Base-Base interactions energy: -247.209 where: short stacking energy: -114.634 Base-Backbone interact. energy: -0.064 local terms energy: -124.548570 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -32.722 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -363.056996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.056996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.124354 (E_RNA) where: Base-Base interactions energy: -253.500 where: short stacking energy: -112.472 Base-Backbone interact. energy: -0.664 local terms energy: -108.959509 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -368.709001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.709001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.799223 (E_RNA) where: Base-Base interactions energy: -246.020 where: short stacking energy: -109.009 Base-Backbone interact. energy: -0.157 local terms energy: -122.622692 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -35.718 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: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -356.011902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.011902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.358674 (E_RNA) where: Base-Base interactions energy: -249.678 where: short stacking energy: -104.659 Base-Backbone interact. energy: -0.587 local terms energy: -106.093677 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -32.929 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -352.951071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.951071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.114326 (E_RNA) where: Base-Base interactions energy: -248.394 where: short stacking energy: -110.388 Base-Backbone interact. energy: -0.307 local terms energy: -104.412914 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -32.316 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: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -312.304236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.304236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.859169 (E_RNA) where: Base-Base interactions energy: -211.036 where: short stacking energy: -92.196 Base-Backbone interact. energy: -0.008 local terms energy: -101.814673 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -305.556050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.556050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.919484 (E_RNA) where: Base-Base interactions energy: -199.571 where: short stacking energy: -80.948 Base-Backbone interact. energy: -0.184 local terms energy: -106.165086 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -392.489262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.489262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.592085 (E_RNA) where: Base-Base interactions energy: -271.925 where: short stacking energy: -122.174 Base-Backbone interact. energy: -0.015 local terms energy: -120.651826 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -33.395 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: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -389.669478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.669478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.837222 (E_RNA) where: Base-Base interactions energy: -259.573 where: short stacking energy: -120.305 Base-Backbone interact. energy: -0.292 local terms energy: -129.971692 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -37.114 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: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -369.362737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.362737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.456458 (E_RNA) where: Base-Base interactions energy: -262.120 where: short stacking energy: -116.693 Base-Backbone interact. energy: -0.022 local terms energy: -107.314072 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -380.115163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.115163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.150574 (E_RNA) where: Base-Base interactions energy: -261.301 where: short stacking energy: -119.732 Base-Backbone interact. energy: -0.105 local terms energy: -118.744289 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -35.703 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: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -356.672782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.672782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.879216 (E_RNA) where: Base-Base interactions energy: -249.571 where: short stacking energy: -114.331 Base-Backbone interact. energy: -0.149 local terms energy: -107.159252 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -33.523 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: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -345.174972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.174972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.556183 (E_RNA) where: Base-Base interactions energy: -229.945 where: short stacking energy: -104.541 Base-Backbone interact. energy: -0.707 local terms energy: -114.904341 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -348.745238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.745238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.161255 (E_RNA) where: Base-Base interactions energy: -239.114 where: short stacking energy: -112.600 Base-Backbone interact. energy: -0.026 local terms energy: -110.021555 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -31.692 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -345.905776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.905776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.047928 (E_RNA) where: Base-Base interactions energy: -236.972 where: short stacking energy: -105.642 Base-Backbone interact. energy: -0.309 local terms energy: -108.767609 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -335.172333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.172333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.299459 (E_RNA) where: Base-Base interactions energy: -228.278 where: short stacking energy: -100.372 Base-Backbone interact. energy: -0.340 local terms energy: -106.681491 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -31.024 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: 425 Temperature: 1.350000 Total energy: -315.707553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.707553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.003233 (E_RNA) where: Base-Base interactions energy: -210.209 where: short stacking energy: -92.561 Base-Backbone interact. energy: -0.107 local terms energy: -105.686850 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -26.927 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: 426 Temperature: 0.900000 Total energy: -400.783116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.783116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.951764 (E_RNA) where: Base-Base interactions energy: -272.912 where: short stacking energy: -124.507 Base-Backbone interact. energy: -0.660 local terms energy: -127.380328 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -378.342170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.342170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.451707 (E_RNA) where: Base-Base interactions energy: -265.047 where: short stacking energy: -117.225 Base-Backbone interact. energy: -0.348 local terms energy: -113.057347 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -31.598 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: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -377.181031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.181031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.354175 (E_RNA) where: Base-Base interactions energy: -255.655 where: short stacking energy: -117.375 Base-Backbone interact. energy: -0.031 local terms energy: -121.668678 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -369.412839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.412839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.555862 (E_RNA) where: Base-Base interactions energy: -242.109 where: short stacking energy: -102.906 Base-Backbone interact. energy: -0.622 local terms energy: -126.824555 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -34.317 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: 426 Temperature: 1.100000 Total energy: -360.420800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.420800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.432571 (E_RNA) where: Base-Base interactions energy: -248.330 where: short stacking energy: -109.394 Base-Backbone interact. energy: -0.005 local terms energy: -112.098279 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -32.075 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: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -350.157162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.157162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.281830 (E_RNA) where: Base-Base interactions energy: -237.770 where: short stacking energy: -110.311 Base-Backbone interact. energy: -0.762 local terms energy: -111.749759 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -35.715 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: 426 Temperature: 1.200000 Total energy: -343.674619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.674619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.899431 (E_RNA) where: Base-Base interactions energy: -235.939 where: short stacking energy: -104.884 Base-Backbone interact. energy: -0.583 local terms energy: -107.377711 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -30.200 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: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -337.647299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.647299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.860409 (E_RNA) where: Base-Base interactions energy: -230.156 where: short stacking energy: -100.314 Base-Backbone interact. energy: -0.057 local terms energy: -107.647636 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -29.199 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: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -313.604275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.604275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.930578 (E_RNA) where: Base-Base interactions energy: -213.883 where: short stacking energy: -89.331 Base-Backbone interact. energy: -0.189 local terms energy: -99.858976 where: bonds (distance) C4'-P energy: -11.452 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -28.770 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: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -301.009157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.009157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.822730 (E_RNA) where: Base-Base interactions energy: -207.339 where: short stacking energy: -83.829 Base-Backbone interact. energy: -0.402 local terms energy: -94.081775 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -28.350 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: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -400.490617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.490617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.601118 (E_RNA) where: Base-Base interactions energy: -272.048 where: short stacking energy: -119.630 Base-Backbone interact. energy: -1.796 local terms energy: -126.757180 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -33.882 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -393.602532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.602532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.925833 (E_RNA) where: Base-Base interactions energy: -268.388 where: short stacking energy: -119.534 Base-Backbone interact. energy: 0.211 local terms energy: -125.748792 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -388.362440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.362440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.495656 (E_RNA) where: Base-Base interactions energy: -263.917 where: short stacking energy: -120.608 Base-Backbone interact. energy: -0.009 local terms energy: -124.570162 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -37.333 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: 427 Temperature: 1.050000 Total energy: -368.063451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.063451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.208369 (E_RNA) where: Base-Base interactions energy: -247.904 where: short stacking energy: -111.768 Base-Backbone interact. energy: -0.598 local terms energy: -119.705995 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -32.109 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: 427 Temperature: 1.100000 Total energy: -360.158778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.158778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.438059 (E_RNA) where: Base-Base interactions energy: -252.509 where: short stacking energy: -112.792 Base-Backbone interact. energy: -0.007 local terms energy: -107.922368 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -361.619321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.619321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.785105 (E_RNA) where: Base-Base interactions energy: -247.011 where: short stacking energy: -112.007 Base-Backbone interact. energy: -0.002 local terms energy: -114.771791 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -33.388 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: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -349.987284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.987284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.230104 (E_RNA) where: Base-Base interactions energy: -244.564 where: short stacking energy: -104.219 Base-Backbone interact. energy: -0.614 local terms energy: -105.051741 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -351.165513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.165513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.388398 (E_RNA) where: Base-Base interactions energy: -232.470 where: short stacking energy: -104.445 Base-Backbone interact. energy: -0.000 local terms energy: -118.917773 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -30.665 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: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -332.199065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.199065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.414046 (E_RNA) where: Base-Base interactions energy: -231.323 where: short stacking energy: -99.872 Base-Backbone interact. energy: -0.487 local terms energy: -100.603544 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -29.659 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -281.573041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.573041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.205690 (E_RNA) where: Base-Base interactions energy: -190.878 where: short stacking energy: -75.781 Base-Backbone interact. energy: -0.605 local terms energy: -92.722788 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -19.121 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -398.845984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.845984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.921681 (E_RNA) where: Base-Base interactions energy: -266.104 where: short stacking energy: -117.361 Base-Backbone interact. energy: -0.975 local terms energy: -131.842688 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -34.062 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: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -378.226035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.226035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.445484 (E_RNA) where: Base-Base interactions energy: -258.007 where: short stacking energy: -108.490 Base-Backbone interact. energy: -0.016 local terms energy: -120.422100 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -32.476 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: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -371.498260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.498260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.915047 (E_RNA) where: Base-Base interactions energy: -260.667 where: short stacking energy: -116.631 Base-Backbone interact. energy: -0.092 local terms energy: -111.155302 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -36.800 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: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -363.974798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.974798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.066367 (E_RNA) where: Base-Base interactions energy: -246.423 where: short stacking energy: -105.999 Base-Backbone interact. energy: -0.791 local terms energy: -116.852663 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -358.232743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.232743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.781952 (E_RNA) where: Base-Base interactions energy: -245.034 where: short stacking energy: -117.489 Base-Backbone interact. energy: -0.557 local terms energy: -113.191564 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -37.037 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: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -342.577640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.577640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.724589 (E_RNA) where: Base-Base interactions energy: -235.963 where: short stacking energy: -91.878 Base-Backbone interact. energy: -0.012 local terms energy: -106.749559 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -27.804 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: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -350.336145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.336145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.568585 (E_RNA) where: Base-Base interactions energy: -234.679 where: short stacking energy: -105.702 Base-Backbone interact. energy: -0.032 local terms energy: -115.857542 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -34.316 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: 428 Temperature: 1.250000 Total energy: -341.125901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.125901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.426043 (E_RNA) where: Base-Base interactions energy: -234.323 where: short stacking energy: -101.366 Base-Backbone interact. energy: -0.160 local terms energy: -106.943332 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -33.126 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: 428 Temperature: 1.300000 Total energy: -332.556215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.556215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.881781 (E_RNA) where: Base-Base interactions energy: -231.223 where: short stacking energy: -102.190 Base-Backbone interact. energy: -0.069 local terms energy: -101.590042 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -31.215 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: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -294.963971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.963971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.592736 (E_RNA) where: Base-Base interactions energy: -194.701 where: short stacking energy: -84.254 Base-Backbone interact. energy: -0.129 local terms energy: -101.762971 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -24.158 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -393.675630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.675630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.872076 (E_RNA) where: Base-Base interactions energy: -266.601 where: short stacking energy: -119.842 Base-Backbone interact. energy: -0.001 local terms energy: -127.269784 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -383.275650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.275650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.341929 (E_RNA) where: Base-Base interactions energy: -264.577 where: short stacking energy: -112.154 Base-Backbone interact. energy: -0.462 local terms energy: -118.303851 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -33.444 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: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -363.311291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.311291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.537747 (E_RNA) where: Base-Base interactions energy: -243.546 where: short stacking energy: -109.696 Base-Backbone interact. energy: -0.619 local terms energy: -119.372843 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -31.626 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -385.274247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.274247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.354600 (E_RNA) where: Base-Base interactions energy: -262.889 where: short stacking energy: -112.962 Base-Backbone interact. energy: -0.088 local terms energy: -122.377451 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -34.263 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: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -364.909001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.909001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.084167 (E_RNA) where: Base-Base interactions energy: -250.523 where: short stacking energy: -107.425 Base-Backbone interact. energy: -0.575 local terms energy: -113.986253 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -34.649 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -355.218587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.218587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.511832 (E_RNA) where: Base-Base interactions energy: -244.550 where: short stacking energy: -110.282 Base-Backbone interact. energy: -0.414 local terms energy: -110.548124 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -33.082 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: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -358.390078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.390078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.809210 (E_RNA) where: Base-Base interactions energy: -238.045 where: short stacking energy: -109.253 Base-Backbone interact. energy: -0.225 local terms energy: -120.539115 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -34.706 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: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -341.411704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.411704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.584814 (E_RNA) where: Base-Base interactions energy: -228.036 where: short stacking energy: -97.630 Base-Backbone interact. energy: -0.002 local terms energy: -113.546826 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -33.361 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: 429 Temperature: 1.300000 Total energy: -333.797752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.797752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.543146 (E_RNA) where: Base-Base interactions energy: -225.131 where: short stacking energy: -103.540 Base-Backbone interact. energy: -0.242 local terms energy: -109.170150 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -29.746 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: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -319.970519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.970519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.196227 (E_RNA) where: Base-Base interactions energy: -221.029 where: short stacking energy: -94.512 Base-Backbone interact. energy: -0.736 local terms energy: -98.431214 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -29.754 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -402.504225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.504225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.566276 (E_RNA) where: Base-Base interactions energy: -273.380 where: short stacking energy: -120.349 Base-Backbone interact. energy: -0.319 local terms energy: -128.867371 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -36.992 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: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -392.650789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.650789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.772492 (E_RNA) where: Base-Base interactions energy: -261.558 where: short stacking energy: -126.567 Base-Backbone interact. energy: -0.815 local terms energy: -130.399759 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -37.313 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: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -372.001844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.001844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.638308 (E_RNA) where: Base-Base interactions energy: -253.554 where: short stacking energy: -118.350 Base-Backbone interact. energy: -0.003 local terms energy: -119.081806 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -374.935206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.935206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.084922 (E_RNA) where: Base-Base interactions energy: -253.212 where: short stacking energy: -118.419 Base-Backbone interact. energy: 0.626 local terms energy: -122.498888 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -37.391 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: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -363.169515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.169515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.266275 (E_RNA) where: Base-Base interactions energy: -259.082 where: short stacking energy: -110.539 Base-Backbone interact. energy: 0.468 local terms energy: -104.652413 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -31.044 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: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -354.037932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.037932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.194658 (E_RNA) where: Base-Base interactions energy: -249.722 where: short stacking energy: -107.405 Base-Backbone interact. energy: -0.783 local terms energy: -103.689640 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -33.830 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -345.848546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.848546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.957655 (E_RNA) where: Base-Base interactions energy: -236.619 where: short stacking energy: -106.077 Base-Backbone interact. energy: -0.901 local terms energy: -108.437637 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -345.819764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.819764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.132399 (E_RNA) where: Base-Base interactions energy: -243.758 where: short stacking energy: -115.305 Base-Backbone interact. energy: -0.047 local terms energy: -102.326740 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -12.632 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -326.118573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.118573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.275908 (E_RNA) where: Base-Base interactions energy: -222.013 where: short stacking energy: -95.736 Base-Backbone interact. energy: -0.023 local terms energy: -104.240471 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -31.659 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -317.864427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.864427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.107384 (E_RNA) where: Base-Base interactions energy: -223.636 where: short stacking energy: -100.729 Base-Backbone interact. energy: 0.022 local terms energy: -94.493683 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -12.738 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -26.318 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -396.956332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.956332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.080034 (E_RNA) where: Base-Base interactions energy: -268.883 where: short stacking energy: -124.018 Base-Backbone interact. energy: -0.666 local terms energy: -127.531462 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -36.875 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: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -384.268850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.268850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.562182 (E_RNA) where: Base-Base interactions energy: -259.475 where: short stacking energy: -108.514 Base-Backbone interact. energy: -0.419 local terms energy: -124.667656 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -36.037 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: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -374.243694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.243694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.444051 (E_RNA) where: Base-Base interactions energy: -249.881 where: short stacking energy: -107.885 Base-Backbone interact. energy: -0.432 local terms energy: -124.131642 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -368.582493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.582493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.844946 (E_RNA) where: Base-Base interactions energy: -245.521 where: short stacking energy: -112.077 Base-Backbone interact. energy: -2.882 local terms energy: -120.441484 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -362.626024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.626024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.946042 (E_RNA) where: Base-Base interactions energy: -245.581 where: short stacking energy: -109.527 Base-Backbone interact. energy: -0.979 local terms energy: -116.385893 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -355.349724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.349724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.460187 (E_RNA) where: Base-Base interactions energy: -247.841 where: short stacking energy: -103.731 Base-Backbone interact. energy: -0.001 local terms energy: -107.618203 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -32.628 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: 431 Temperature: 1.200000 Total energy: -351.906514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.906514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.010954 (E_RNA) where: Base-Base interactions energy: -236.140 where: short stacking energy: -99.157 Base-Backbone interact. energy: -0.033 local terms energy: -115.838147 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -29.419 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: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -341.115812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.115812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.316134 (E_RNA) where: Base-Base interactions energy: -238.120 where: short stacking energy: -105.531 Base-Backbone interact. energy: -0.049 local terms energy: -103.147565 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -10.973 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -331.284556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.284556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.675814 (E_RNA) where: Base-Base interactions energy: -228.892 where: short stacking energy: -98.523 Base-Backbone interact. energy: -0.149 local terms energy: -102.634114 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -334.712781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.712781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.859780 (E_RNA) where: Base-Base interactions energy: -235.190 where: short stacking energy: -95.857 Base-Backbone interact. energy: 2.324 local terms energy: -101.994168 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -386.702701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.702701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.732614 (E_RNA) where: Base-Base interactions energy: -259.171 where: short stacking energy: -107.578 Base-Backbone interact. energy: -0.110 local terms energy: -127.451031 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -32.738 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -390.970123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.970123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.095006 (E_RNA) where: Base-Base interactions energy: -262.452 where: short stacking energy: -120.200 Base-Backbone interact. energy: -2.315 local terms energy: -126.328367 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -38.121 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: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -383.939835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.939835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.091846 (E_RNA) where: Base-Base interactions energy: -260.218 where: short stacking energy: -114.468 Base-Backbone interact. energy: -0.286 local terms energy: -123.588500 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -33.924 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -365.945341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.945341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.441064 (E_RNA) where: Base-Base interactions energy: -250.375 where: short stacking energy: -116.448 Base-Backbone interact. energy: -0.003 local terms energy: -116.063484 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -365.686578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.686578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.936478 (E_RNA) where: Base-Base interactions energy: -245.032 where: short stacking energy: -108.557 Base-Backbone interact. energy: -0.220 local terms energy: -120.685368 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -351.910932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.910932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.910932 (E_RNA) where: Base-Base interactions energy: -237.755 where: short stacking energy: -99.886 Base-Backbone interact. energy: -0.005 local terms energy: -114.151417 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -353.986496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.986496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.411959 (E_RNA) where: Base-Base interactions energy: -239.426 where: short stacking energy: -107.572 Base-Backbone interact. energy: -0.054 local terms energy: -114.931163 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -353.337693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.337693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.368182 (E_RNA) where: Base-Base interactions energy: -242.991 where: short stacking energy: -109.039 Base-Backbone interact. energy: -0.064 local terms energy: -110.313741 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -326.581551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.581551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.734141 (E_RNA) where: Base-Base interactions energy: -233.160 where: short stacking energy: -98.020 Base-Backbone interact. energy: -0.364 local terms energy: -93.209329 where: bonds (distance) C4'-P energy: -8.632 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -307.490631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.490631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.793037 (E_RNA) where: Base-Base interactions energy: -219.397 where: short stacking energy: -91.940 Base-Backbone interact. energy: 0.269 local terms energy: -88.664820 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -3.717 tors. eta vs tors. theta energy: -32.198 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -389.208040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.208040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.260726 (E_RNA) where: Base-Base interactions energy: -263.927 where: short stacking energy: -110.601 Base-Backbone interact. energy: -0.579 local terms energy: -124.754647 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -32.106 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: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -392.162896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.162896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.385395 (E_RNA) where: Base-Base interactions energy: -262.397 where: short stacking energy: -121.242 Base-Backbone interact. energy: -0.001 local terms energy: -129.987902 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -386.214534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.214534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.398554 (E_RNA) where: Base-Base interactions energy: -262.980 where: short stacking energy: -118.184 Base-Backbone interact. energy: -0.151 local terms energy: -123.266808 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -367.627515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.627515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.821763 (E_RNA) where: Base-Base interactions energy: -257.763 where: short stacking energy: -119.617 Base-Backbone interact. energy: -0.001 local terms energy: -110.058503 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -366.439483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.439483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.506767 (E_RNA) where: Base-Base interactions energy: -249.255 where: short stacking energy: -112.330 Base-Backbone interact. energy: -0.743 local terms energy: -116.508029 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -32.960 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: 433 Temperature: 1.150000 Total energy: -355.505713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.505713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.848254 (E_RNA) where: Base-Base interactions energy: -241.175 where: short stacking energy: -108.862 Base-Backbone interact. energy: -0.053 local terms energy: -114.620513 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -341.228817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.228817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.350585 (E_RNA) where: Base-Base interactions energy: -241.074 where: short stacking energy: -105.396 Base-Backbone interact. energy: -0.006 local terms energy: -100.270521 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -28.875 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: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -336.909679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.909679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.175142 (E_RNA) where: Base-Base interactions energy: -225.449 where: short stacking energy: -103.635 Base-Backbone interact. energy: -0.029 local terms energy: -111.697782 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -28.450 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: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -313.336965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.336965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.612307 (E_RNA) where: Base-Base interactions energy: -212.502 where: short stacking energy: -84.663 Base-Backbone interact. energy: -0.213 local terms energy: -100.897578 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -28.182 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -289.927953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.927953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.245221 (E_RNA) where: Base-Base interactions energy: -194.498 where: short stacking energy: -87.125 Base-Backbone interact. energy: -0.168 local terms energy: -102.579674 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -29.156 Dist. restrs. and SS energy: 7.317 (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: 434 Temperature: 0.900000 Total energy: -384.591503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.591503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.605596 (E_RNA) where: Base-Base interactions energy: -260.856 where: short stacking energy: -120.202 Base-Backbone interact. energy: -0.057 local terms energy: -123.693067 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -382.000954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.000954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.201713 (E_RNA) where: Base-Base interactions energy: -256.477 where: short stacking energy: -113.056 Base-Backbone interact. energy: -0.046 local terms energy: -125.678286 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -374.775472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.775472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.910692 (E_RNA) where: Base-Base interactions energy: -248.431 where: short stacking energy: -115.390 Base-Backbone interact. energy: 0.026 local terms energy: -126.505941 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -36.781 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: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -363.487379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.487379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.902147 (E_RNA) where: Base-Base interactions energy: -246.474 where: short stacking energy: -115.785 Base-Backbone interact. energy: -0.385 local terms energy: -117.042361 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -35.502 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: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -363.708276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.708276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.872860 (E_RNA) where: Base-Base interactions energy: -243.956 where: short stacking energy: -111.374 Base-Backbone interact. energy: -0.542 local terms energy: -119.374967 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -354.749932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.749932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.920350 (E_RNA) where: Base-Base interactions energy: -245.554 where: short stacking energy: -110.963 Base-Backbone interact. energy: -0.009 local terms energy: -109.357458 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -31.823 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: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -365.764229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.764229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.848681 (E_RNA) where: Base-Base interactions energy: -244.490 where: short stacking energy: -109.770 Base-Backbone interact. energy: -0.087 local terms energy: -121.271859 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -32.790 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: 434 Temperature: 1.250000 Total energy: -334.648195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.648195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.252678 (E_RNA) where: Base-Base interactions energy: -228.696 where: short stacking energy: -94.926 Base-Backbone interact. energy: 0.002 local terms energy: -106.558983 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -27.893 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -336.197178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.197178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.458313 (E_RNA) where: Base-Base interactions energy: -231.216 where: short stacking energy: -108.704 Base-Backbone interact. energy: -0.087 local terms energy: -105.155815 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -33.819 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: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -328.940908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.940908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.008392 (E_RNA) where: Base-Base interactions energy: -224.125 where: short stacking energy: -89.178 Base-Backbone interact. energy: -0.047 local terms energy: -104.837125 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -28.023 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: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -402.677110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.677110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.748943 (E_RNA) where: Base-Base interactions energy: -273.566 where: short stacking energy: -123.382 Base-Backbone interact. energy: -2.485 local terms energy: -126.698138 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -387.746708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.746708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.768612 (E_RNA) where: Base-Base interactions energy: -263.927 where: short stacking energy: -127.671 Base-Backbone interact. energy: -0.042 local terms energy: -123.800480 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -36.614 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: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -379.748999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.748999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.837419 (E_RNA) where: Base-Base interactions energy: -264.125 where: short stacking energy: -116.697 Base-Backbone interact. energy: -0.047 local terms energy: -115.665270 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -35.225 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: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -362.113314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.113314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.675756 (E_RNA) where: Base-Base interactions energy: -246.285 where: short stacking energy: -115.350 Base-Backbone interact. energy: -0.084 local terms energy: -116.306564 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -32.862 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -359.726941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.726941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.051013 (E_RNA) where: Base-Base interactions energy: -245.130 where: short stacking energy: -105.872 Base-Backbone interact. energy: -0.273 local terms energy: -114.648494 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -31.363 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -350.415792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.415792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.825549 (E_RNA) where: Base-Base interactions energy: -234.835 where: short stacking energy: -102.148 Base-Backbone interact. energy: -0.666 local terms energy: -115.324206 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -347.922053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.922053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.942504 (E_RNA) where: Base-Base interactions energy: -233.655 where: short stacking energy: -106.161 Base-Backbone interact. energy: -0.008 local terms energy: -114.280224 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -334.999779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.999779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.323286 (E_RNA) where: Base-Base interactions energy: -232.724 where: short stacking energy: -93.838 Base-Backbone interact. energy: 0.124 local terms energy: -102.723446 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -33.770 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: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -336.982097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.982097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.164785 (E_RNA) where: Base-Base interactions energy: -239.847 where: short stacking energy: -101.824 Base-Backbone interact. energy: -0.877 local terms energy: -96.440041 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -30.230 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: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -330.043816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.043816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.243168 (E_RNA) where: Base-Base interactions energy: -216.829 where: short stacking energy: -86.066 Base-Backbone interact. energy: -0.009 local terms energy: -113.406147 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -29.342 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: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -382.354555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.354555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.419807 (E_RNA) where: Base-Base interactions energy: -259.740 where: short stacking energy: -118.215 Base-Backbone interact. energy: -0.051 local terms energy: -122.629257 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -390.122399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.122399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.175374 (E_RNA) where: Base-Base interactions energy: -260.480 where: short stacking energy: -113.600 Base-Backbone interact. energy: -0.035 local terms energy: -129.659795 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -386.136057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.136057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.338897 (E_RNA) where: Base-Base interactions energy: -263.232 where: short stacking energy: -115.679 Base-Backbone interact. energy: -0.306 local terms energy: -122.800527 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -362.858340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.858340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.986792 (E_RNA) where: Base-Base interactions energy: -244.677 where: short stacking energy: -104.955 Base-Backbone interact. energy: -0.640 local terms energy: -117.669719 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -363.493756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.493756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.634346 (E_RNA) where: Base-Base interactions energy: -254.950 where: short stacking energy: -113.476 Base-Backbone interact. energy: 0.300 local terms energy: -108.983515 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -352.720106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.720106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.862528 (E_RNA) where: Base-Base interactions energy: -240.014 where: short stacking energy: -110.654 Base-Backbone interact. energy: -0.001 local terms energy: -112.847565 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -37.857 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: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -343.536670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.536670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.032415 (E_RNA) where: Base-Base interactions energy: -240.043 where: short stacking energy: -104.329 Base-Backbone interact. energy: -0.010 local terms energy: -103.979124 where: bonds (distance) C4'-P energy: -11.015 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -331.551554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.551554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.892101 (E_RNA) where: Base-Base interactions energy: -217.428 where: short stacking energy: -96.380 Base-Backbone interact. energy: -0.512 local terms energy: -113.952027 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -26.826 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -337.753836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.753836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.300228 (E_RNA) where: Base-Base interactions energy: -230.497 where: short stacking energy: -97.280 Base-Backbone interact. energy: -0.135 local terms energy: -107.667461 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -27.041 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -330.743625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.743625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.106248 (E_RNA) where: Base-Base interactions energy: -222.613 where: short stacking energy: -89.993 Base-Backbone interact. energy: -0.016 local terms energy: -108.477706 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -393.484953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.484953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.609130 (E_RNA) where: Base-Base interactions energy: -267.313 where: short stacking energy: -122.182 Base-Backbone interact. energy: -0.305 local terms energy: -125.991668 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -33.732 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: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -382.186703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.186703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.321371 (E_RNA) where: Base-Base interactions energy: -260.196 where: short stacking energy: -119.273 Base-Backbone interact. energy: -0.094 local terms energy: -122.031251 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -37.847 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: 437 Temperature: 1.000000 Total energy: -377.620597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.620597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.767876 (E_RNA) where: Base-Base interactions energy: -251.550 where: short stacking energy: -109.643 Base-Backbone interact. energy: -0.001 local terms energy: -126.216919 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -35.095 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: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -367.375555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.375555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.624105 (E_RNA) where: Base-Base interactions energy: -246.741 where: short stacking energy: -108.926 Base-Backbone interact. energy: -0.025 local terms energy: -120.858664 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -33.163 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: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -363.775204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.775204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.920708 (E_RNA) where: Base-Base interactions energy: -237.022 where: short stacking energy: -107.547 Base-Backbone interact. energy: -0.010 local terms energy: -126.888481 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -350.805982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.805982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.053461 (E_RNA) where: Base-Base interactions energy: -237.419 where: short stacking energy: -105.851 Base-Backbone interact. energy: 1.418 local terms energy: -115.051904 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -28.673 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: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -349.203021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.203021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.286829 (E_RNA) where: Base-Base interactions energy: -242.751 where: short stacking energy: -109.576 Base-Backbone interact. energy: 1.620 local terms energy: -108.155851 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -34.817 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: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -337.635990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.635990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.735844 (E_RNA) where: Base-Base interactions energy: -238.668 where: short stacking energy: -106.603 Base-Backbone interact. energy: -0.304 local terms energy: -98.763980 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -28.540 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -324.596963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.596963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.024393 (E_RNA) where: Base-Base interactions energy: -227.047 where: short stacking energy: -93.159 Base-Backbone interact. energy: -0.009 local terms energy: -97.968982 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -327.709526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.709526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.319075 (E_RNA) where: Base-Base interactions energy: -218.558 where: short stacking energy: -106.305 Base-Backbone interact. energy: -0.662 local terms energy: -109.099247 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -31.635 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: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -390.755766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.755766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.940999 (E_RNA) where: Base-Base interactions energy: -255.011 where: short stacking energy: -114.553 Base-Backbone interact. energy: -0.147 local terms energy: -135.782687 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -383.096891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.096891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.137529 (E_RNA) where: Base-Base interactions energy: -266.540 where: short stacking energy: -111.001 Base-Backbone interact. energy: -0.938 local terms energy: -115.660122 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -377.921508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.921508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.088341 (E_RNA) where: Base-Base interactions energy: -259.954 where: short stacking energy: -117.244 Base-Backbone interact. energy: -0.296 local terms energy: -117.838922 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -365.863012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.863012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.076867 (E_RNA) where: Base-Base interactions energy: -249.777 where: short stacking energy: -113.716 Base-Backbone interact. energy: -0.315 local terms energy: -115.984499 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -368.814195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.814195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.980050 (E_RNA) where: Base-Base interactions energy: -257.635 where: short stacking energy: -118.020 Base-Backbone interact. energy: -0.896 local terms energy: -110.449323 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -359.061103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.061103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.341070 (E_RNA) where: Base-Base interactions energy: -234.281 where: short stacking energy: -102.568 Base-Backbone interact. energy: -0.053 local terms energy: -125.006672 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -30.665 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -351.171469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.171469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.315011 (E_RNA) where: Base-Base interactions energy: -245.625 where: short stacking energy: -114.185 Base-Backbone interact. energy: -0.006 local terms energy: -105.683709 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -347.931746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.931746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.350982 (E_RNA) where: Base-Base interactions energy: -234.431 where: short stacking energy: -106.085 Base-Backbone interact. energy: -0.124 local terms energy: -113.795432 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -31.323 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: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -334.983884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.983884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.427907 (E_RNA) where: Base-Base interactions energy: -231.661 where: short stacking energy: -98.397 Base-Backbone interact. energy: -0.700 local terms energy: -103.066884 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -304.376714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.376714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.666604 (E_RNA) where: Base-Base interactions energy: -208.350 where: short stacking energy: -83.938 Base-Backbone interact. energy: -0.129 local terms energy: -96.188169 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -24.277 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -392.367411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.367411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.782901 (E_RNA) where: Base-Base interactions energy: -269.366 where: short stacking energy: -124.997 Base-Backbone interact. energy: -0.151 local terms energy: -123.266574 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -36.519 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: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -381.841140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.841140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.189358 (E_RNA) where: Base-Base interactions energy: -265.857 where: short stacking energy: -118.044 Base-Backbone interact. energy: -1.328 local terms energy: -115.004194 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -34.838 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: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -379.124917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.124917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.206451 (E_RNA) where: Base-Base interactions energy: -270.058 where: short stacking energy: -125.484 Base-Backbone interact. energy: -0.006 local terms energy: -109.142283 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -31.389 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -371.616653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.616653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.948226 (E_RNA) where: Base-Base interactions energy: -250.103 where: short stacking energy: -111.538 Base-Backbone interact. energy: 0.451 local terms energy: -122.295872 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -365.723807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.723807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.240239 (E_RNA) where: Base-Base interactions energy: -246.318 where: short stacking energy: -115.739 Base-Backbone interact. energy: -0.259 local terms energy: -119.663146 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -34.277 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: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -347.716427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.716427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.364781 (E_RNA) where: Base-Base interactions energy: -241.531 where: short stacking energy: -107.305 Base-Backbone interact. energy: -0.574 local terms energy: -106.260033 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -360.002411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.002411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.029087 (E_RNA) where: Base-Base interactions energy: -240.312 where: short stacking energy: -107.143 Base-Backbone interact. energy: -0.006 local terms energy: -119.711220 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -32.770 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -345.809792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.809792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.941483 (E_RNA) where: Base-Base interactions energy: -231.152 where: short stacking energy: -97.246 Base-Backbone interact. energy: -0.244 local terms energy: -114.545218 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -28.425 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: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -314.282046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.282046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.526608 (E_RNA) where: Base-Base interactions energy: -221.681 where: short stacking energy: -85.855 Base-Backbone interact. energy: -0.017 local terms energy: -92.828490 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -26.407 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -274.639067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.639067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.969351 (E_RNA) where: Base-Base interactions energy: -203.127 where: short stacking energy: -86.193 Base-Backbone interact. energy: 0.071 local terms energy: -74.912868 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -0.567 tors. eta vs tors. theta energy: -22.412 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -402.732193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.732193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.841859 (E_RNA) where: Base-Base interactions energy: -274.235 where: short stacking energy: -131.024 Base-Backbone interact. energy: -0.017 local terms energy: -128.589950 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -390.394460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.394460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.085174 (E_RNA) where: Base-Base interactions energy: -266.222 where: short stacking energy: -115.216 Base-Backbone interact. energy: -0.514 local terms energy: -124.348752 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -33.333 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: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -387.382059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.382059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.631444 (E_RNA) where: Base-Base interactions energy: -262.727 where: short stacking energy: -123.870 Base-Backbone interact. energy: -0.036 local terms energy: -124.868977 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -38.313 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: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -371.310496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.310496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.685820 (E_RNA) where: Base-Base interactions energy: -256.003 where: short stacking energy: -118.594 Base-Backbone interact. energy: -1.326 local terms energy: -114.356215 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -36.957 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: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -355.570919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.570919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.119746 (E_RNA) where: Base-Base interactions energy: -237.928 where: short stacking energy: -105.691 Base-Backbone interact. energy: -0.023 local terms energy: -118.168593 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -31.633 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: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -346.818135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.818135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.063077 (E_RNA) where: Base-Base interactions energy: -237.065 where: short stacking energy: -105.080 Base-Backbone interact. energy: -0.095 local terms energy: -109.902755 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -31.882 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: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -347.019525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.019525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.621733 (E_RNA) where: Base-Base interactions energy: -232.565 where: short stacking energy: -102.526 Base-Backbone interact. energy: -0.154 local terms energy: -114.902515 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -32.334 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: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -331.106767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.106767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.718513 (E_RNA) where: Base-Base interactions energy: -227.837 where: short stacking energy: -101.418 Base-Backbone interact. energy: -0.313 local terms energy: -103.568880 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -293.070860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.070860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.043407 (E_RNA) where: Base-Base interactions energy: -190.261 where: short stacking energy: -86.006 Base-Backbone interact. energy: 0.021 local terms energy: -104.804320 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -18.230 Dist. restrs. and SS energy: 1.973 (S_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: 440 Temperature: 1.350000 Total energy: -323.966004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.966004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.130720 (E_RNA) where: Base-Base interactions energy: -219.774 where: short stacking energy: -95.950 Base-Backbone interact. energy: -0.066 local terms energy: -104.290817 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -29.479 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: 441 Temperature: 0.900000 Total energy: -397.049432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.049432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.118484 (E_RNA) where: Base-Base interactions energy: -267.777 where: short stacking energy: -119.300 Base-Backbone interact. energy: -0.011 local terms energy: -129.330228 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -37.611 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: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -386.579521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.579521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.901584 (E_RNA) where: Base-Base interactions energy: -264.801 where: short stacking energy: -116.144 Base-Backbone interact. energy: -0.007 local terms energy: -122.093378 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -380.564793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.564793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.952658 (E_RNA) where: Base-Base interactions energy: -253.977 where: short stacking energy: -112.635 Base-Backbone interact. energy: -0.003 local terms energy: -126.972820 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -371.115488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.115488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.360659 (E_RNA) where: Base-Base interactions energy: -253.873 where: short stacking energy: -113.766 Base-Backbone interact. energy: -0.701 local terms energy: -116.786464 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -363.579254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.579254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.839230 (E_RNA) where: Base-Base interactions energy: -249.551 where: short stacking energy: -107.157 Base-Backbone interact. energy: -0.090 local terms energy: -114.198352 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -33.423 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -358.971813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.971813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.197615 (E_RNA) where: Base-Base interactions energy: -246.274 where: short stacking energy: -111.486 Base-Backbone interact. energy: -0.010 local terms energy: -112.913728 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -32.180 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: 441 Temperature: 1.200000 Total energy: -347.325908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.325908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.537127 (E_RNA) where: Base-Base interactions energy: -248.075 where: short stacking energy: -109.735 Base-Backbone interact. energy: -0.444 local terms energy: -99.017680 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -32.853 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: 441 Temperature: 1.250000 Total energy: -355.192452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.192452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.704658 (E_RNA) where: Base-Base interactions energy: -239.083 where: short stacking energy: -96.874 Base-Backbone interact. energy: -0.678 local terms energy: -115.944294 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -251.248785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.248785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.262953 (E_RNA) where: Base-Base interactions energy: -178.514 where: short stacking energy: -61.504 Base-Backbone interact. energy: -1.009 local terms energy: -76.739286 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -10.092 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -323.162376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.162376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.602502 (E_RNA) where: Base-Base interactions energy: -218.334 where: short stacking energy: -94.905 Base-Backbone interact. energy: 0.236 local terms energy: -105.504622 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -393.887293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.887293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.958002 (E_RNA) where: Base-Base interactions energy: -267.507 where: short stacking energy: -121.399 Base-Backbone interact. energy: -0.247 local terms energy: -126.204093 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -37.186 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: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -383.716629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.716629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.768689 (E_RNA) where: Base-Base interactions energy: -249.533 where: short stacking energy: -115.735 Base-Backbone interact. energy: -0.439 local terms energy: -133.797362 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -369.366169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.366169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.500456 (E_RNA) where: Base-Base interactions energy: -258.569 where: short stacking energy: -113.408 Base-Backbone interact. energy: 1.177 local terms energy: -112.107941 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -362.709507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.709507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.850669 (E_RNA) where: Base-Base interactions energy: -252.717 where: short stacking energy: -113.375 Base-Backbone interact. energy: -0.393 local terms energy: -109.740853 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -366.552899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.552899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.746431 (E_RNA) where: Base-Base interactions energy: -242.964 where: short stacking energy: -105.990 Base-Backbone interact. energy: -0.042 local terms energy: -123.740415 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -30.968 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: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -340.548119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.548119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.850679 (E_RNA) where: Base-Base interactions energy: -237.839 where: short stacking energy: -103.732 Base-Backbone interact. energy: 0.217 local terms energy: -103.227956 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -31.188 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: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -339.215797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.215797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.587956 (E_RNA) where: Base-Base interactions energy: -230.179 where: short stacking energy: -103.153 Base-Backbone interact. energy: -1.189 local terms energy: -108.220137 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -340.761004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.761004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.861002 (E_RNA) where: Base-Base interactions energy: -230.165 where: short stacking energy: -103.878 Base-Backbone interact. energy: -0.345 local terms energy: -110.350988 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -326.368164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.368164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.653458 (E_RNA) where: Base-Base interactions energy: -230.128 where: short stacking energy: -93.908 Base-Backbone interact. energy: -0.492 local terms energy: -96.032680 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -263.070622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.070622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.446229 (E_RNA) where: Base-Base interactions energy: -193.593 where: short stacking energy: -82.092 Base-Backbone interact. energy: -0.842 local terms energy: -73.011255 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -9.961 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -20.406 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -398.754280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.754280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.796992 (E_RNA) where: Base-Base interactions energy: -275.267 where: short stacking energy: -123.250 Base-Backbone interact. energy: -0.006 local terms energy: -123.523999 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -390.659618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.659618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.676298 (E_RNA) where: Base-Base interactions energy: -268.463 where: short stacking energy: -126.292 Base-Backbone interact. energy: -0.581 local terms energy: -121.632369 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -384.771100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.771100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.129700 (E_RNA) where: Base-Base interactions energy: -261.819 where: short stacking energy: -121.258 Base-Backbone interact. energy: -0.001 local terms energy: -123.309928 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -359.568825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.568825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.784385 (E_RNA) where: Base-Base interactions energy: -245.915 where: short stacking energy: -113.762 Base-Backbone interact. energy: 0.589 local terms energy: -114.458097 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -32.664 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: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -365.043418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.043418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.478791 (E_RNA) where: Base-Base interactions energy: -241.334 where: short stacking energy: -106.020 Base-Backbone interact. energy: -0.193 local terms energy: -123.952237 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -35.545 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: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -360.049945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.049945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.483350 (E_RNA) where: Base-Base interactions energy: -244.065 where: short stacking energy: -112.739 Base-Backbone interact. energy: 0.273 local terms energy: -116.691562 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -37.195 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: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -324.233930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.233930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.581244 (E_RNA) where: Base-Base interactions energy: -231.570 where: short stacking energy: -97.056 Base-Backbone interact. energy: -0.160 local terms energy: -92.851504 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -22.673 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -330.566114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.566114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.832870 (E_RNA) where: Base-Base interactions energy: -231.609 where: short stacking energy: -101.894 Base-Backbone interact. energy: -0.782 local terms energy: -98.442652 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -9.790 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -28.325 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: 443 Temperature: 1.300000 Total energy: -338.760322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.760322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.089548 (E_RNA) where: Base-Base interactions energy: -245.038 where: short stacking energy: -103.867 Base-Backbone interact. energy: 1.366 local terms energy: -95.417096 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -9.339 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -30.792 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: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -308.670309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.670309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.000157 (E_RNA) where: Base-Base interactions energy: -210.659 where: short stacking energy: -88.211 Base-Backbone interact. energy: -0.162 local terms energy: -98.179100 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -390.569001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.569001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.778822 (E_RNA) where: Base-Base interactions energy: -265.009 where: short stacking energy: -117.885 Base-Backbone interact. energy: -0.496 local terms energy: -125.273889 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -33.895 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: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -395.426252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.426252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.519439 (E_RNA) where: Base-Base interactions energy: -258.580 where: short stacking energy: -113.317 Base-Backbone interact. energy: -0.376 local terms energy: -136.563609 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -378.161865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.161865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.237407 (E_RNA) where: Base-Base interactions energy: -258.675 where: short stacking energy: -114.844 Base-Backbone interact. energy: -0.313 local terms energy: -119.249395 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -33.986 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: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -369.659975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.659975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.866087 (E_RNA) where: Base-Base interactions energy: -254.058 where: short stacking energy: -110.024 Base-Backbone interact. energy: -0.313 local terms energy: -115.495689 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -374.165126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.165126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.362906 (E_RNA) where: Base-Base interactions energy: -258.706 where: short stacking energy: -119.959 Base-Backbone interact. energy: -0.004 local terms energy: -115.653459 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -345.835982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.835982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.906862 (E_RNA) where: Base-Base interactions energy: -236.484 where: short stacking energy: -98.313 Base-Backbone interact. energy: -0.098 local terms energy: -109.324815 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -31.331 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: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -339.624943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.624943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.722769 (E_RNA) where: Base-Base interactions energy: -240.094 where: short stacking energy: -107.834 Base-Backbone interact. energy: 0.169 local terms energy: -99.798150 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -32.108 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: 444 Temperature: 1.250000 Total energy: -343.196892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.196892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.606212 (E_RNA) where: Base-Base interactions energy: -240.574 where: short stacking energy: -104.549 Base-Backbone interact. energy: -0.026 local terms energy: -103.005962 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -7.224 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -32.196 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: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -329.814037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.814037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.701111 (E_RNA) where: Base-Base interactions energy: -221.990 where: short stacking energy: -96.258 Base-Backbone interact. energy: -0.059 local terms energy: -108.651295 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -11.788 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -35.362 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: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -324.289628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.289628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.684468 (E_RNA) where: Base-Base interactions energy: -218.736 where: short stacking energy: -92.432 Base-Backbone interact. energy: -0.197 local terms energy: -105.751522 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -381.602643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.602643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.882230 (E_RNA) where: Base-Base interactions energy: -250.801 where: short stacking energy: -112.245 Base-Backbone interact. energy: -0.158 local terms energy: -130.923762 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -33.789 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: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -389.707416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.707416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.793200 (E_RNA) where: Base-Base interactions energy: -264.170 where: short stacking energy: -110.719 Base-Backbone interact. energy: 0.014 local terms energy: -125.637359 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -374.647332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.647332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.494682 (E_RNA) where: Base-Base interactions energy: -250.472 where: short stacking energy: -109.514 Base-Backbone interact. energy: -0.423 local terms energy: -124.599743 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -31.568 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -368.659819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.659819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.726120 (E_RNA) where: Base-Base interactions energy: -248.318 where: short stacking energy: -110.355 Base-Backbone interact. energy: 0.886 local terms energy: -121.294148 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -36.503 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: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -355.252920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.252920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.472956 (E_RNA) where: Base-Base interactions energy: -244.614 where: short stacking energy: -112.624 Base-Backbone interact. energy: -0.026 local terms energy: -110.832560 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -32.238 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: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -355.050716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.050716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.604318 (E_RNA) where: Base-Base interactions energy: -243.893 where: short stacking energy: -112.395 Base-Backbone interact. energy: -0.419 local terms energy: -111.292757 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -32.799 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: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -346.852005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.852005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.190220 (E_RNA) where: Base-Base interactions energy: -233.122 where: short stacking energy: -102.105 Base-Backbone interact. energy: 0.368 local terms energy: -114.436559 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -339.441196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.441196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.630196 (E_RNA) where: Base-Base interactions energy: -223.739 where: short stacking energy: -100.231 Base-Backbone interact. energy: -0.170 local terms energy: -115.721332 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -31.129 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: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -286.236106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.236106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.332936 (E_RNA) where: Base-Base interactions energy: -195.856 where: short stacking energy: -85.789 Base-Backbone interact. energy: -0.182 local terms energy: -92.294831 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -22.367 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -328.892931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.892931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.327942 (E_RNA) where: Base-Base interactions energy: -228.160 where: short stacking energy: -105.769 Base-Backbone interact. energy: -0.388 local terms energy: -100.780604 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -388.120143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.120143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.168844 (E_RNA) where: Base-Base interactions energy: -259.851 where: short stacking energy: -119.320 Base-Backbone interact. energy: 0.294 local terms energy: -128.611688 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -393.852026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.852026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.967336 (E_RNA) where: Base-Base interactions energy: -265.871 where: short stacking energy: -121.974 Base-Backbone interact. energy: -1.172 local terms energy: -126.924579 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -376.983801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.983801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.224202 (E_RNA) where: Base-Base interactions energy: -260.047 where: short stacking energy: -115.430 Base-Backbone interact. energy: -0.449 local terms energy: -116.728844 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -37.343 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: 446 Temperature: 1.050000 Total energy: -368.961255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.961255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.014750 (E_RNA) where: Base-Base interactions energy: -255.102 where: short stacking energy: -114.671 Base-Backbone interact. energy: -0.673 local terms energy: -113.240208 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -375.609897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.609897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.847710 (E_RNA) where: Base-Base interactions energy: -257.672 where: short stacking energy: -117.135 Base-Backbone interact. energy: -0.001 local terms energy: -118.175458 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -36.899 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: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -347.120968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.120968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.840592 (E_RNA) where: Base-Base interactions energy: -238.039 where: short stacking energy: -104.414 Base-Backbone interact. energy: -0.310 local terms energy: -109.491748 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -29.538 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -338.555083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.555083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.644569 (E_RNA) where: Base-Base interactions energy: -232.710 where: short stacking energy: -93.664 Base-Backbone interact. energy: -0.268 local terms energy: -105.666459 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -26.841 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: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -333.093386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.093386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.238648 (E_RNA) where: Base-Base interactions energy: -230.461 where: short stacking energy: -107.655 Base-Backbone interact. energy: -0.095 local terms energy: -102.682734 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -27.454 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: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -331.268720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.268720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.751331 (E_RNA) where: Base-Base interactions energy: -223.740 where: short stacking energy: -106.763 Base-Backbone interact. energy: -0.704 local terms energy: -107.306839 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -28.002 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -310.547100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.547100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.753368 (E_RNA) where: Base-Base interactions energy: -215.292 where: short stacking energy: -85.077 Base-Backbone interact. energy: -0.159 local terms energy: -95.302235 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -27.296 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -384.326106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.326106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.507587 (E_RNA) where: Base-Base interactions energy: -262.427 where: short stacking energy: -119.912 Base-Backbone interact. energy: -0.003 local terms energy: -122.077215 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -33.100 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -391.701783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.701783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.777802 (E_RNA) where: Base-Base interactions energy: -264.572 where: short stacking energy: -119.509 Base-Backbone interact. energy: -0.003 local terms energy: -127.203598 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -32.867 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -378.555093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.555093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.996817 (E_RNA) where: Base-Base interactions energy: -269.369 where: short stacking energy: -108.176 Base-Backbone interact. energy: -0.318 local terms energy: -109.309816 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -30.494 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: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -367.730845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.730845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.153398 (E_RNA) where: Base-Base interactions energy: -256.545 where: short stacking energy: -121.036 Base-Backbone interact. energy: -0.035 local terms energy: -111.574089 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -354.138076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.138076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.138076 (E_RNA) where: Base-Base interactions energy: -240.853 where: short stacking energy: -101.364 Base-Backbone interact. energy: 1.153 local terms energy: -114.437418 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -31.571 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -355.096132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.096132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.203914 (E_RNA) where: Base-Base interactions energy: -243.017 where: short stacking energy: -111.966 Base-Backbone interact. energy: -0.030 local terms energy: -112.156689 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -33.968 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: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -345.869653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.869653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.930707 (E_RNA) where: Base-Base interactions energy: -241.245 where: short stacking energy: -104.692 Base-Backbone interact. energy: -0.976 local terms energy: -103.709782 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -31.595 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: 447 Temperature: 1.250000 Total energy: -339.626844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.626844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.026842 (E_RNA) where: Base-Base interactions energy: -231.323 where: short stacking energy: -103.401 Base-Backbone interact. energy: 1.249 local terms energy: -109.952524 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -33.485 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: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -338.194702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.194702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.521110 (E_RNA) where: Base-Base interactions energy: -226.226 where: short stacking energy: -107.267 Base-Backbone interact. energy: 0.059 local terms energy: -112.353958 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -304.310417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.310417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.734801 (E_RNA) where: Base-Base interactions energy: -212.477 where: short stacking energy: -80.685 Base-Backbone interact. energy: 0.827 local terms energy: -93.083911 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -17.976 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -401.524945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.524945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.923675 (E_RNA) where: Base-Base interactions energy: -272.769 where: short stacking energy: -118.832 Base-Backbone interact. energy: -0.712 local terms energy: -128.442571 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -35.584 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: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -386.948142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.948142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.976826 (E_RNA) where: Base-Base interactions energy: -267.381 where: short stacking energy: -118.502 Base-Backbone interact. energy: -0.291 local terms energy: -119.304846 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -39.073 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: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -383.466023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.466023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.537204 (E_RNA) where: Base-Base interactions energy: -259.373 where: short stacking energy: -119.149 Base-Backbone interact. energy: -0.003 local terms energy: -124.160636 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -37.910 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: 448 Temperature: 1.050000 Total energy: -371.819400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.819400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.129203 (E_RNA) where: Base-Base interactions energy: -248.765 where: short stacking energy: -117.382 Base-Backbone interact. energy: -0.821 local terms energy: -122.543238 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -32.067 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: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -363.365840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.365840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.517371 (E_RNA) where: Base-Base interactions energy: -243.775 where: short stacking energy: -103.475 Base-Backbone interact. energy: 0.725 local terms energy: -120.468072 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -32.086 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: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -356.711795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.711795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.992577 (E_RNA) where: Base-Base interactions energy: -240.748 where: short stacking energy: -112.064 Base-Backbone interact. energy: -0.670 local terms energy: -115.574763 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -353.094871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.094871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.286015 (E_RNA) where: Base-Base interactions energy: -243.744 where: short stacking energy: -107.521 Base-Backbone interact. energy: -0.341 local terms energy: -109.201012 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -31.869 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: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -344.826118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.826118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.425859 (E_RNA) where: Base-Base interactions energy: -234.983 where: short stacking energy: -102.983 Base-Backbone interact. energy: -0.016 local terms energy: -110.427632 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -32.024 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -329.599577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.599577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.343820 (E_RNA) where: Base-Base interactions energy: -231.817 where: short stacking energy: -102.775 Base-Backbone interact. energy: -1.290 local terms energy: -97.236620 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -30.622 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -316.395168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.395168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.316833 (E_RNA) where: Base-Base interactions energy: -212.369 where: short stacking energy: -94.453 Base-Backbone interact. energy: 1.320 local terms energy: -106.267955 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -400.642106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.642106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.928280 (E_RNA) where: Base-Base interactions energy: -273.797 where: short stacking energy: -127.781 Base-Backbone interact. energy: -0.017 local terms energy: -127.113484 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -35.777 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: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -390.949495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.949495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.017028 (E_RNA) where: Base-Base interactions energy: -264.515 where: short stacking energy: -121.441 Base-Backbone interact. energy: -0.296 local terms energy: -126.206755 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -378.065793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.065793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.243585 (E_RNA) where: Base-Base interactions energy: -253.791 where: short stacking energy: -106.567 Base-Backbone interact. energy: -0.003 local terms energy: -124.449529 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -35.144 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: 449 Temperature: 1.050000 Total energy: -379.915218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.915218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.173490 (E_RNA) where: Base-Base interactions energy: -264.711 where: short stacking energy: -121.247 Base-Backbone interact. energy: -0.306 local terms energy: -115.157039 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -12.238 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -36.799 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: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -372.070835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.070835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.162496 (E_RNA) where: Base-Base interactions energy: -256.389 where: short stacking energy: -115.236 Base-Backbone interact. energy: -0.289 local terms energy: -115.484586 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -37.908 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: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -364.119805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.119805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.135610 (E_RNA) where: Base-Base interactions energy: -246.112 where: short stacking energy: -114.186 Base-Backbone interact. energy: -0.029 local terms energy: -117.994750 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -358.319918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.319918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.417709 (E_RNA) where: Base-Base interactions energy: -253.319 where: short stacking energy: -111.678 Base-Backbone interact. energy: -0.084 local terms energy: -105.015492 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -35.315 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: 449 Temperature: 1.250000 Total energy: -341.524232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.524232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.794897 (E_RNA) where: Base-Base interactions energy: -238.176 where: short stacking energy: -107.850 Base-Backbone interact. energy: -0.001 local terms energy: -103.618694 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -33.517 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: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -338.865009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.865009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.958330 (E_RNA) where: Base-Base interactions energy: -234.519 where: short stacking energy: -94.455 Base-Backbone interact. energy: -0.973 local terms energy: -103.466960 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -31.012 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -338.261259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.261259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.760169 (E_RNA) where: Base-Base interactions energy: -222.075 where: short stacking energy: -95.662 Base-Backbone interact. energy: -0.405 local terms energy: -116.279896 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -33.716 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: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -399.441359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.441359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.555764 (E_RNA) where: Base-Base interactions energy: -270.599 where: short stacking energy: -121.140 Base-Backbone interact. energy: -0.402 local terms energy: -128.554556 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -36.311 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: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -385.651201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.651201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.888371 (E_RNA) where: Base-Base interactions energy: -260.888 where: short stacking energy: -116.236 Base-Backbone interact. energy: -0.101 local terms energy: -124.899395 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -376.473574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.473574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.593563 (E_RNA) where: Base-Base interactions energy: -253.013 where: short stacking energy: -116.021 Base-Backbone interact. energy: -0.043 local terms energy: -123.538294 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -375.306518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.306518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.495223 (E_RNA) where: Base-Base interactions energy: -252.318 where: short stacking energy: -114.113 Base-Backbone interact. energy: -0.281 local terms energy: -122.895445 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -33.996 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -365.872363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.872363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.018277 (E_RNA) where: Base-Base interactions energy: -250.395 where: short stacking energy: -115.344 Base-Backbone interact. energy: -0.001 local terms energy: -115.622661 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -358.060189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.060189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.138261 (E_RNA) where: Base-Base interactions energy: -260.114 where: short stacking energy: -115.492 Base-Backbone interact. energy: -0.016 local terms energy: -98.008260 where: bonds (distance) C4'-P energy: -8.675 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -32.745 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: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -345.927052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.927052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.603443 (E_RNA) where: Base-Base interactions energy: -234.763 where: short stacking energy: -105.868 Base-Backbone interact. energy: -0.055 local terms energy: -111.786205 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -337.107215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.107215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.261265 (E_RNA) where: Base-Base interactions energy: -227.506 where: short stacking energy: -102.026 Base-Backbone interact. energy: -0.028 local terms energy: -109.727518 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -30.075 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -330.337146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.337146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.581853 (E_RNA) where: Base-Base interactions energy: -226.467 where: short stacking energy: -101.681 Base-Backbone interact. energy: -0.008 local terms energy: -104.106649 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -31.223 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -321.764072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.764072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.122050 (E_RNA) where: Base-Base interactions energy: -229.549 where: short stacking energy: -95.859 Base-Backbone interact. energy: -0.305 local terms energy: -92.268062 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -12.305 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -28.654 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: 451 Temperature: 0.900000 Total energy: -390.551906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.551906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.775960 (E_RNA) where: Base-Base interactions energy: -265.469 where: short stacking energy: -114.756 Base-Backbone interact. energy: -0.763 local terms energy: -124.543879 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -34.098 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: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -388.916673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.916673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.992330 (E_RNA) where: Base-Base interactions energy: -266.202 where: short stacking energy: -115.679 Base-Backbone interact. energy: -0.011 local terms energy: -122.779204 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -380.331347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.331347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.451503 (E_RNA) where: Base-Base interactions energy: -252.590 where: short stacking energy: -117.167 Base-Backbone interact. energy: 0.118 local terms energy: -127.979234 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -36.041 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: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -376.549870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.549870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.903608 (E_RNA) where: Base-Base interactions energy: -256.982 where: short stacking energy: -108.623 Base-Backbone interact. energy: -0.006 local terms energy: -119.915489 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -35.172 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: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -350.533901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.533901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.918359 (E_RNA) where: Base-Base interactions energy: -241.597 where: short stacking energy: -106.688 Base-Backbone interact. energy: -0.286 local terms energy: -109.034796 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -364.570632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.570632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.952018 (E_RNA) where: Base-Base interactions energy: -247.810 where: short stacking energy: -112.639 Base-Backbone interact. energy: -0.413 local terms energy: -116.729232 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -348.001725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.001725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.110967 (E_RNA) where: Base-Base interactions energy: -238.518 where: short stacking energy: -105.960 Base-Backbone interact. energy: -0.148 local terms energy: -109.445438 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -31.934 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: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -338.102464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.102464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.202827 (E_RNA) where: Base-Base interactions energy: -231.308 where: short stacking energy: -98.055 Base-Backbone interact. energy: -0.661 local terms energy: -107.234473 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -326.401299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.401299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.460471 (E_RNA) where: Base-Base interactions energy: -233.261 where: short stacking energy: -104.448 Base-Backbone interact. energy: -0.593 local terms energy: -92.606168 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -10.915 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -341.578849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.578849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.584398 (E_RNA) where: Base-Base interactions energy: -236.507 where: short stacking energy: -95.342 Base-Backbone interact. energy: -0.158 local terms energy: -104.919212 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -32.792 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: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -394.037398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.037398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.076904 (E_RNA) where: Base-Base interactions energy: -265.678 where: short stacking energy: -118.522 Base-Backbone interact. energy: -0.470 local terms energy: -127.929192 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -35.760 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: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -384.150851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.150851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.322406 (E_RNA) where: Base-Base interactions energy: -258.447 where: short stacking energy: -119.719 Base-Backbone interact. energy: -0.193 local terms energy: -125.682584 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -38.545 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: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -380.111927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.111927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.190421 (E_RNA) where: Base-Base interactions energy: -261.955 where: short stacking energy: -122.075 Base-Backbone interact. energy: -1.193 local terms energy: -117.042609 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -37.277 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: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -369.555393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.555393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.837895 (E_RNA) where: Base-Base interactions energy: -254.273 where: short stacking energy: -121.346 Base-Backbone interact. energy: -0.305 local terms energy: -115.260632 where: bonds (distance) C4'-P energy: -11.617 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -365.449631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.449631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.593865 (E_RNA) where: Base-Base interactions energy: -246.411 where: short stacking energy: -109.508 Base-Backbone interact. energy: -1.113 local terms energy: -118.069848 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -35.277 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: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -349.593016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.593016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.121113 (E_RNA) where: Base-Base interactions energy: -243.299 where: short stacking energy: -105.708 Base-Backbone interact. energy: -0.009 local terms energy: -106.813600 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -336.929231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.929231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.007152 (E_RNA) where: Base-Base interactions energy: -225.101 where: short stacking energy: -101.536 Base-Backbone interact. energy: -0.210 local terms energy: -111.696335 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -28.608 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -347.052831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.052831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.493723 (E_RNA) where: Base-Base interactions energy: -238.124 where: short stacking energy: -106.237 Base-Backbone interact. energy: -0.582 local terms energy: -108.787464 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -31.522 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -343.323748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.323748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.773953 (E_RNA) where: Base-Base interactions energy: -233.972 where: short stacking energy: -106.664 Base-Backbone interact. energy: -0.035 local terms energy: -109.766869 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -33.665 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: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -333.840047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.840047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.664127 (E_RNA) where: Base-Base interactions energy: -227.870 where: short stacking energy: -104.487 Base-Backbone interact. energy: 0.039 local terms energy: -106.833471 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -407.622443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.622443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.733227 (E_RNA) where: Base-Base interactions energy: -269.928 where: short stacking energy: -120.584 Base-Backbone interact. energy: -0.535 local terms energy: -137.269548 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -38.682 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: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -385.357785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.357785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.401477 (E_RNA) where: Base-Base interactions energy: -259.421 where: short stacking energy: -112.298 Base-Backbone interact. energy: -0.001 local terms energy: -125.979509 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -378.514605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.514605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.573230 (E_RNA) where: Base-Base interactions energy: -257.672 where: short stacking energy: -118.126 Base-Backbone interact. energy: -1.974 local terms energy: -118.927669 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -364.615286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.615286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.908488 (E_RNA) where: Base-Base interactions energy: -239.732 where: short stacking energy: -108.378 Base-Backbone interact. energy: -0.291 local terms energy: -124.884877 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -36.622 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: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -370.186276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.186276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.332883 (E_RNA) where: Base-Base interactions energy: -256.312 where: short stacking energy: -113.198 Base-Backbone interact. energy: -0.466 local terms energy: -113.555117 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -34.925 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: 453 Temperature: 1.150000 Total energy: -355.427989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.427989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.493178 (E_RNA) where: Base-Base interactions energy: -243.248 where: short stacking energy: -104.613 Base-Backbone interact. energy: -0.692 local terms energy: -111.553116 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -34.500 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -331.677011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.677011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.141621 (E_RNA) where: Base-Base interactions energy: -224.493 where: short stacking energy: -97.449 Base-Backbone interact. energy: 0.007 local terms energy: -107.655497 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -25.378 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: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -341.627732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.627732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.015298 (E_RNA) where: Base-Base interactions energy: -220.235 where: short stacking energy: -108.317 Base-Backbone interact. energy: -0.088 local terms energy: -121.692530 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -31.421 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -342.830200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.830200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.280422 (E_RNA) where: Base-Base interactions energy: -239.130 where: short stacking energy: -103.270 Base-Backbone interact. energy: 0.004 local terms energy: -104.153727 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -6.619 tors. eta vs tors. theta energy: -31.735 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: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -335.537213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.537213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.902099 (E_RNA) where: Base-Base interactions energy: -218.316 where: short stacking energy: -96.568 Base-Backbone interact. energy: -0.679 local terms energy: -116.906471 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -31.300 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -383.300704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.300704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.552032 (E_RNA) where: Base-Base interactions energy: -259.375 where: short stacking energy: -113.316 Base-Backbone interact. energy: -1.531 local terms energy: -122.645776 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -31.829 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -391.032049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.032049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.116796 (E_RNA) where: Base-Base interactions energy: -260.282 where: short stacking energy: -116.317 Base-Backbone interact. energy: -0.041 local terms energy: -130.793776 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -383.178777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.178777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.325588 (E_RNA) where: Base-Base interactions energy: -257.938 where: short stacking energy: -115.057 Base-Backbone interact. energy: 0.035 local terms energy: -125.422764 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -30.788 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -371.780616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.780616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.151800 (E_RNA) where: Base-Base interactions energy: -254.662 where: short stacking energy: -113.174 Base-Backbone interact. energy: -0.003 local terms energy: -117.486950 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -35.307 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: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -362.447685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.447685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.964339 (E_RNA) where: Base-Base interactions energy: -243.704 where: short stacking energy: -108.404 Base-Backbone interact. energy: -0.180 local terms energy: -119.080172 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -34.626 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: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -365.489593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.489593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.768717 (E_RNA) where: Base-Base interactions energy: -251.089 where: short stacking energy: -115.004 Base-Backbone interact. energy: -0.042 local terms energy: -114.637761 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -33.897 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: 454 Temperature: 1.200000 Total energy: -358.926533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.926533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.337502 (E_RNA) where: Base-Base interactions energy: -250.581 where: short stacking energy: -114.620 Base-Backbone interact. energy: -0.069 local terms energy: -108.687117 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -303.646841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.646841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.653613 (E_RNA) where: Base-Base interactions energy: -211.682 where: short stacking energy: -85.080 Base-Backbone interact. energy: -0.107 local terms energy: -91.864573 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -24.330 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: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -331.726539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.726539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.237441 (E_RNA) where: Base-Base interactions energy: -226.390 where: short stacking energy: -97.917 Base-Backbone interact. energy: -0.486 local terms energy: -105.361182 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -29.237 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: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -325.638650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.638650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.152389 (E_RNA) where: Base-Base interactions energy: -223.811 where: short stacking energy: -92.880 Base-Backbone interact. energy: -0.092 local terms energy: -102.249522 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -9.233 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -399.244920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.244920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.371436 (E_RNA) where: Base-Base interactions energy: -270.573 where: short stacking energy: -115.982 Base-Backbone interact. energy: -0.004 local terms energy: -128.794422 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -388.981475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.981475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.213141 (E_RNA) where: Base-Base interactions energy: -262.734 where: short stacking energy: -111.576 Base-Backbone interact. energy: -0.007 local terms energy: -126.471720 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -31.154 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -376.048676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.048676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.567867 (E_RNA) where: Base-Base interactions energy: -252.760 where: short stacking energy: -114.179 Base-Backbone interact. energy: -0.001 local terms energy: -123.806797 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -365.753140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.753140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.200801 (E_RNA) where: Base-Base interactions energy: -250.024 where: short stacking energy: -117.245 Base-Backbone interact. energy: -0.460 local terms energy: -115.716023 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -33.804 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: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -358.510463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.510463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.829935 (E_RNA) where: Base-Base interactions energy: -246.618 where: short stacking energy: -104.976 Base-Backbone interact. energy: -0.313 local terms energy: -111.899022 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -33.409 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: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -349.276479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.276479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.687362 (E_RNA) where: Base-Base interactions energy: -238.875 where: short stacking energy: -104.138 Base-Backbone interact. energy: -0.166 local terms energy: -110.647016 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -30.919 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -345.782813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.782813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.523777 (E_RNA) where: Base-Base interactions energy: -236.795 where: short stacking energy: -111.880 Base-Backbone interact. energy: -0.053 local terms energy: -109.676257 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -32.619 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: 455 Temperature: 1.250000 Total energy: -347.790549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.790549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.932224 (E_RNA) where: Base-Base interactions energy: -245.269 where: short stacking energy: -103.997 Base-Backbone interact. energy: -0.211 local terms energy: -102.452325 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -31.230 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -307.084258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.084258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.604805 (E_RNA) where: Base-Base interactions energy: -208.270 where: short stacking energy: -92.799 Base-Backbone interact. energy: -0.185 local terms energy: -99.149566 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -28.735 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: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -330.630495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.630495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.916460 (E_RNA) where: Base-Base interactions energy: -228.976 where: short stacking energy: -102.280 Base-Backbone interact. energy: -0.237 local terms energy: -101.703492 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -6.150 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -395.943261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.943261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.125946 (E_RNA) where: Base-Base interactions energy: -268.289 where: short stacking energy: -128.546 Base-Backbone interact. energy: -0.790 local terms energy: -127.047112 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -390.077842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.077842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.175438 (E_RNA) where: Base-Base interactions energy: -266.606 where: short stacking energy: -118.652 Base-Backbone interact. energy: -0.002 local terms energy: -123.566974 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -35.580 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: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -381.389216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.389216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.768004 (E_RNA) where: Base-Base interactions energy: -256.952 where: short stacking energy: -109.122 Base-Backbone interact. energy: -0.047 local terms energy: -124.768912 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -35.261 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: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -374.788432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.788432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.089827 (E_RNA) where: Base-Base interactions energy: -250.657 where: short stacking energy: -112.096 Base-Backbone interact. energy: -1.251 local terms energy: -123.182404 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -37.011 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: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -364.041830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.041830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.317994 (E_RNA) where: Base-Base interactions energy: -251.757 where: short stacking energy: -114.871 Base-Backbone interact. energy: 0.300 local terms energy: -112.860770 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -361.450546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.450546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.900971 (E_RNA) where: Base-Base interactions energy: -257.262 where: short stacking energy: -116.255 Base-Backbone interact. energy: -0.035 local terms energy: -104.604671 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -32.011 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: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -340.050889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.050889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.200884 (E_RNA) where: Base-Base interactions energy: -228.990 where: short stacking energy: -98.037 Base-Backbone interact. energy: -0.223 local terms energy: -110.987809 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -29.757 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: 456 Temperature: 1.250000 Total energy: -342.293405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.293405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.643182 (E_RNA) where: Base-Base interactions energy: -231.937 where: short stacking energy: -104.276 Base-Backbone interact. energy: -0.163 local terms energy: -110.543602 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -28.169 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -331.240015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.240015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.378211 (E_RNA) where: Base-Base interactions energy: -239.283 where: short stacking energy: -107.696 Base-Backbone interact. energy: -0.320 local terms energy: -91.775915 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: -33.944 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: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -316.345501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.345501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.127994 (E_RNA) where: Base-Base interactions energy: -212.736 where: short stacking energy: -98.372 Base-Backbone interact. energy: -0.094 local terms energy: -104.298186 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -26.026 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -405.391953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.391953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.659871 (E_RNA) where: Base-Base interactions energy: -268.150 where: short stacking energy: -124.478 Base-Backbone interact. energy: -0.008 local terms energy: -137.501665 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -39.933 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: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -388.452617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.452617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.692333 (E_RNA) where: Base-Base interactions energy: -258.687 where: short stacking energy: -119.542 Base-Backbone interact. energy: -0.179 local terms energy: -129.825709 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -39.958 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: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -380.681827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.681827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.758183 (E_RNA) where: Base-Base interactions energy: -260.647 where: short stacking energy: -112.407 Base-Backbone interact. energy: -0.239 local terms energy: -119.872121 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -34.320 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: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -365.185323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.185323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.542531 (E_RNA) where: Base-Base interactions energy: -255.294 where: short stacking energy: -98.788 Base-Backbone interact. energy: -0.364 local terms energy: -109.884273 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -364.416141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.416141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.930036 (E_RNA) where: Base-Base interactions energy: -250.647 where: short stacking energy: -111.605 Base-Backbone interact. energy: -0.002 local terms energy: -114.281216 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -32.391 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -352.779758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.779758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.094059 (E_RNA) where: Base-Base interactions energy: -242.061 where: short stacking energy: -107.221 Base-Backbone interact. energy: -1.215 local terms energy: -109.818144 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -34.961 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: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -346.770863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.770863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.274941 (E_RNA) where: Base-Base interactions energy: -232.754 where: short stacking energy: -101.051 Base-Backbone interact. energy: -0.319 local terms energy: -114.201501 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -31.826 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: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -344.360608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.360608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.940342 (E_RNA) where: Base-Base interactions energy: -237.924 where: short stacking energy: -109.540 Base-Backbone interact. energy: -0.042 local terms energy: -106.973783 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -317.315989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.315989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.445196 (E_RNA) where: Base-Base interactions energy: -222.183 where: short stacking energy: -86.355 Base-Backbone interact. energy: -0.184 local terms energy: -95.077673 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -29.652 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: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -312.880800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.880800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.157637 (E_RNA) where: Base-Base interactions energy: -226.031 where: short stacking energy: -96.502 Base-Backbone interact. energy: -0.028 local terms energy: -87.098944 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -5.752 tors. eta vs tors. theta energy: -26.112 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -384.416184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.416184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.441985 (E_RNA) where: Base-Base interactions energy: -266.858 where: short stacking energy: -117.075 Base-Backbone interact. energy: -0.019 local terms energy: -117.564563 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -33.065 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: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -382.022599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.022599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.050483 (E_RNA) where: Base-Base interactions energy: -265.118 where: short stacking energy: -119.990 Base-Backbone interact. energy: 0.309 local terms energy: -117.242136 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -32.441 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -374.442923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.442923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.558367 (E_RNA) where: Base-Base interactions energy: -258.888 where: short stacking energy: -115.448 Base-Backbone interact. energy: -0.675 local terms energy: -114.995218 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -371.431764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.431764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.509781 (E_RNA) where: Base-Base interactions energy: -261.676 where: short stacking energy: -110.356 Base-Backbone interact. energy: -0.362 local terms energy: -109.471791 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -35.296 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: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -369.573185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.573185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.624256 (E_RNA) where: Base-Base interactions energy: -247.875 where: short stacking energy: -110.420 Base-Backbone interact. energy: -1.735 local terms energy: -120.014297 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -359.323880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.323880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.437136 (E_RNA) where: Base-Base interactions energy: -237.385 where: short stacking energy: -104.354 Base-Backbone interact. energy: -0.495 local terms energy: -121.557937 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -33.896 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -342.370053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.370053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.605985 (E_RNA) where: Base-Base interactions energy: -233.603 where: short stacking energy: -99.400 Base-Backbone interact. energy: 0.903 local terms energy: -109.906139 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -31.847 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: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -348.380286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.380286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.444292 (E_RNA) where: Base-Base interactions energy: -241.210 where: short stacking energy: -107.205 Base-Backbone interact. energy: -0.004 local terms energy: -107.230422 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -29.021 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: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -336.583103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.583103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.583130 (E_RNA) where: Base-Base interactions energy: -221.868 where: short stacking energy: -91.893 Base-Backbone interact. energy: -0.081 local terms energy: -115.634446 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -319.989386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.989386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.247887 (E_RNA) where: Base-Base interactions energy: -222.026 where: short stacking energy: -91.976 Base-Backbone interact. energy: -0.146 local terms energy: -98.076024 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -393.689508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.689508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.156654 (E_RNA) where: Base-Base interactions energy: -266.569 where: short stacking energy: -125.141 Base-Backbone interact. energy: -0.011 local terms energy: -127.576880 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -390.715453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.715453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.715453 (E_RNA) where: Base-Base interactions energy: -268.870 where: short stacking energy: -121.608 Base-Backbone interact. energy: -0.730 local terms energy: -121.115803 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -36.234 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: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -385.988963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.988963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.025927 (E_RNA) where: Base-Base interactions energy: -264.903 where: short stacking energy: -117.923 Base-Backbone interact. energy: -0.618 local terms energy: -120.504998 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -36.423 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: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -369.769917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.769917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.947535 (E_RNA) where: Base-Base interactions energy: -260.718 where: short stacking energy: -109.256 Base-Backbone interact. energy: -0.036 local terms energy: -109.193896 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -33.539 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: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -353.731504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.731504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.020882 (E_RNA) where: Base-Base interactions energy: -241.532 where: short stacking energy: -102.034 Base-Backbone interact. energy: -0.011 local terms energy: -112.478092 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -358.882524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.882524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.017534 (E_RNA) where: Base-Base interactions energy: -242.112 where: short stacking energy: -108.859 Base-Backbone interact. energy: -0.292 local terms energy: -116.613853 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -35.064 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: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -339.437982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.437982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.753363 (E_RNA) where: Base-Base interactions energy: -235.094 where: short stacking energy: -101.662 Base-Backbone interact. energy: -0.807 local terms energy: -103.852224 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -27.427 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: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -332.293637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.293637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.517752 (E_RNA) where: Base-Base interactions energy: -227.650 where: short stacking energy: -94.363 Base-Backbone interact. energy: -0.005 local terms energy: -104.862883 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -33.398 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: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -329.236861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.236861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.415362 (E_RNA) where: Base-Base interactions energy: -219.417 where: short stacking energy: -97.724 Base-Backbone interact. energy: -0.046 local terms energy: -109.952968 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -31.093 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -327.416747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.416747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.874447 (E_RNA) where: Base-Base interactions energy: -223.990 where: short stacking energy: -101.524 Base-Backbone interact. energy: -0.137 local terms energy: -103.746753 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -28.227 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -390.077702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.077702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.080902 (E_RNA) where: Base-Base interactions energy: -260.299 where: short stacking energy: -120.055 Base-Backbone interact. energy: -0.047 local terms energy: -129.735013 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -36.699 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: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -383.953737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.953737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.088465 (E_RNA) where: Base-Base interactions energy: -258.025 where: short stacking energy: -122.594 Base-Backbone interact. energy: -0.231 local terms energy: -125.832746 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -376.161995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.161995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.172884 (E_RNA) where: Base-Base interactions energy: -251.662 where: short stacking energy: -112.863 Base-Backbone interact. energy: -0.137 local terms energy: -124.373989 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -33.047 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: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -367.519925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.519925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.582660 (E_RNA) where: Base-Base interactions energy: -252.911 where: short stacking energy: -117.389 Base-Backbone interact. energy: -0.031 local terms energy: -114.640024 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -35.751 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: 460 Temperature: 1.100000 Total energy: -362.614813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.614813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.859628 (E_RNA) where: Base-Base interactions energy: -238.702 where: short stacking energy: -110.539 Base-Backbone interact. energy: -0.005 local terms energy: -124.153269 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -362.818981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.818981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.026888 (E_RNA) where: Base-Base interactions energy: -244.620 where: short stacking energy: -108.579 Base-Backbone interact. energy: -0.332 local terms energy: -118.075298 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -351.094628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.094628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.541912 (E_RNA) where: Base-Base interactions energy: -244.190 where: short stacking energy: -103.528 Base-Backbone interact. energy: -0.003 local terms energy: -107.349144 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -27.590 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -349.114650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.114650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.266085 (E_RNA) where: Base-Base interactions energy: -236.657 where: short stacking energy: -107.888 Base-Backbone interact. energy: -0.493 local terms energy: -112.116775 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -333.119446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.119446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.865669 (E_RNA) where: Base-Base interactions energy: -227.418 where: short stacking energy: -101.680 Base-Backbone interact. energy: -0.010 local terms energy: -106.437644 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -283.784524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.784524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.001985 (E_RNA) where: Base-Base interactions energy: -191.487 where: short stacking energy: -76.101 Base-Backbone interact. energy: -1.032 local terms energy: -93.483196 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -22.732 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -399.244786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.244786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.331752 (E_RNA) where: Base-Base interactions energy: -267.830 where: short stacking energy: -119.643 Base-Backbone interact. energy: -0.593 local terms energy: -130.908545 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -388.676251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.676251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.148663 (E_RNA) where: Base-Base interactions energy: -258.236 where: short stacking energy: -118.832 Base-Backbone interact. energy: 0.309 local terms energy: -131.222156 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -39.380 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: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -380.635121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.635121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.853933 (E_RNA) where: Base-Base interactions energy: -256.236 where: short stacking energy: -118.431 Base-Backbone interact. energy: -0.096 local terms energy: -124.522247 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -376.465941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.465941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.546043 (E_RNA) where: Base-Base interactions energy: -259.304 where: short stacking energy: -112.508 Base-Backbone interact. energy: -0.416 local terms energy: -116.825611 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -363.530779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.530779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.981205 (E_RNA) where: Base-Base interactions energy: -249.626 where: short stacking energy: -111.586 Base-Backbone interact. energy: -0.014 local terms energy: -114.341283 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -33.494 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: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -365.782436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.782436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.900776 (E_RNA) where: Base-Base interactions energy: -252.378 where: short stacking energy: -109.439 Base-Backbone interact. energy: -0.044 local terms energy: -113.478964 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -32.542 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: 461 Temperature: 1.200000 Total energy: -340.785697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.785697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.004054 (E_RNA) where: Base-Base interactions energy: -231.114 where: short stacking energy: -104.064 Base-Backbone interact. energy: -0.280 local terms energy: -109.610271 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -30.024 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -340.437138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.437138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.939864 (E_RNA) where: Base-Base interactions energy: -235.648 where: short stacking energy: -105.867 Base-Backbone interact. energy: -0.789 local terms energy: -104.503233 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -330.955771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.955771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.153435 (E_RNA) where: Base-Base interactions energy: -229.232 where: short stacking energy: -105.183 Base-Backbone interact. energy: -0.007 local terms energy: -101.914888 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -31.932 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: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -265.676735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.676735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.145098 (E_RNA) where: Base-Base interactions energy: -190.978 where: short stacking energy: -79.847 Base-Backbone interact. energy: 0.424 local terms energy: -76.590690 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -16.584 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -392.029362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.029362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.176557 (E_RNA) where: Base-Base interactions energy: -274.497 where: short stacking energy: -130.275 Base-Backbone interact. energy: -0.004 local terms energy: -117.676315 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -32.959 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -387.471027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.471027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.639603 (E_RNA) where: Base-Base interactions energy: -266.937 where: short stacking energy: -121.683 Base-Backbone interact. energy: -0.001 local terms energy: -120.700949 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -385.775918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.775918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.869057 (E_RNA) where: Base-Base interactions energy: -258.247 where: short stacking energy: -110.858 Base-Backbone interact. energy: -0.003 local terms energy: -127.619732 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -378.673366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.673366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.821507 (E_RNA) where: Base-Base interactions energy: -254.534 where: short stacking energy: -111.238 Base-Backbone interact. energy: -1.281 local terms energy: -123.006235 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -34.713 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: 462 Temperature: 1.100000 Total energy: -357.043346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.043346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.220540 (E_RNA) where: Base-Base interactions energy: -240.406 where: short stacking energy: -107.502 Base-Backbone interact. energy: -0.194 local terms energy: -116.621029 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -31.196 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: 462 Temperature: 1.150000 Total energy: -344.299370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.299370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.333252 (E_RNA) where: Base-Base interactions energy: -233.315 where: short stacking energy: -97.136 Base-Backbone interact. energy: 1.604 local terms energy: -112.622287 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -31.902 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -350.363666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.363666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.924253 (E_RNA) where: Base-Base interactions energy: -237.911 where: short stacking energy: -109.283 Base-Backbone interact. energy: -0.066 local terms energy: -112.947019 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -333.023953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.023953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.143608 (E_RNA) where: Base-Base interactions energy: -233.108 where: short stacking energy: -100.245 Base-Backbone interact. energy: -0.925 local terms energy: -99.110777 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -1.064 tors. eta vs tors. theta energy: -30.751 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: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -324.039992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.039992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.244787 (E_RNA) where: Base-Base interactions energy: -228.980 where: short stacking energy: -99.910 Base-Backbone interact. energy: -0.092 local terms energy: -95.172774 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -29.479 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: 462 Temperature: 1.350000 Total energy: -332.230803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.230803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.767999 (E_RNA) where: Base-Base interactions energy: -227.735 where: short stacking energy: -100.481 Base-Backbone interact. energy: -0.086 local terms energy: -104.947150 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -29.695 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: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -394.884122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.884122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.071933 (E_RNA) where: Base-Base interactions energy: -266.399 where: short stacking energy: -125.818 Base-Backbone interact. energy: -0.000 local terms energy: -128.672395 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -38.599 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: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -376.663001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.663001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.930413 (E_RNA) where: Base-Base interactions energy: -262.571 where: short stacking energy: -114.738 Base-Backbone interact. energy: -0.254 local terms energy: -114.105833 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -369.707802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.707802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.954575 (E_RNA) where: Base-Base interactions energy: -257.647 where: short stacking energy: -111.237 Base-Backbone interact. energy: 0.322 local terms energy: -112.630187 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -34.546 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: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -360.842893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.842893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.374626 (E_RNA) where: Base-Base interactions energy: -242.692 where: short stacking energy: -103.207 Base-Backbone interact. energy: -1.124 local terms energy: -117.558572 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -370.087568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.087568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.258267 (E_RNA) where: Base-Base interactions energy: -249.608 where: short stacking energy: -109.606 Base-Backbone interact. energy: -0.615 local terms energy: -120.035044 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -356.889223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.889223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.364644 (E_RNA) where: Base-Base interactions energy: -239.409 where: short stacking energy: -94.062 Base-Backbone interact. energy: -0.011 local terms energy: -117.944812 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -34.065 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -348.109324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.109324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.322210 (E_RNA) where: Base-Base interactions energy: -234.358 where: short stacking energy: -104.599 Base-Backbone interact. energy: -0.012 local terms energy: -113.952259 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -32.166 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: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -349.612611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.612611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.851738 (E_RNA) where: Base-Base interactions energy: -234.470 where: short stacking energy: -104.425 Base-Backbone interact. energy: -0.005 local terms energy: -115.376937 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -32.686 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -337.320158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.320158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.813628 (E_RNA) where: Base-Base interactions energy: -220.038 where: short stacking energy: -102.035 Base-Backbone interact. energy: -0.002 local terms energy: -117.773292 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -326.889943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.889943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.053227 (E_RNA) where: Base-Base interactions energy: -224.026 where: short stacking energy: -108.436 Base-Backbone interact. energy: -0.007 local terms energy: -103.020015 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -34.140 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -391.320466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.320466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.345960 (E_RNA) where: Base-Base interactions energy: -263.289 where: short stacking energy: -116.032 Base-Backbone interact. energy: -0.029 local terms energy: -128.027174 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -37.570 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: 464 Temperature: 0.950000 Total energy: -379.507180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.507180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.538755 (E_RNA) where: Base-Base interactions energy: -258.390 where: short stacking energy: -111.423 Base-Backbone interact. energy: -0.445 local terms energy: -120.704184 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -35.700 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: 464 Temperature: 1.000000 Total energy: -374.661132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.661132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.756322 (E_RNA) where: Base-Base interactions energy: -250.031 where: short stacking energy: -114.529 Base-Backbone interact. energy: 1.519 local terms energy: -126.244312 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -32.729 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: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -374.274803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.274803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.411457 (E_RNA) where: Base-Base interactions energy: -259.636 where: short stacking energy: -113.118 Base-Backbone interact. energy: -0.880 local terms energy: -113.895062 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -35.727 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: 464 Temperature: 1.100000 Total energy: -359.026307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.026307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.132790 (E_RNA) where: Base-Base interactions energy: -236.564 where: short stacking energy: -100.966 Base-Backbone interact. energy: -0.002 local terms energy: -122.567443 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -368.871469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.871469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.111685 (E_RNA) where: Base-Base interactions energy: -255.388 where: short stacking energy: -114.009 Base-Backbone interact. energy: -0.402 local terms energy: -113.321123 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -35.243 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: 464 Temperature: 1.200000 Total energy: -345.353285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.353285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.789331 (E_RNA) where: Base-Base interactions energy: -227.379 where: short stacking energy: -101.160 Base-Backbone interact. energy: -0.222 local terms energy: -118.188630 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -31.121 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -344.168003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.168003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.394123 (E_RNA) where: Base-Base interactions energy: -233.335 where: short stacking energy: -101.980 Base-Backbone interact. energy: -0.029 local terms energy: -111.030094 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -334.596936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.596936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.851434 (E_RNA) where: Base-Base interactions energy: -221.776 where: short stacking energy: -103.163 Base-Backbone interact. energy: -0.084 local terms energy: -112.991668 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -34.996 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -329.106810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.106810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.638926 (E_RNA) where: Base-Base interactions energy: -226.412 where: short stacking energy: -101.601 Base-Backbone interact. energy: 0.739 local terms energy: -103.965265 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -31.703 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -391.182290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.182290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.347093 (E_RNA) where: Base-Base interactions energy: -264.366 where: short stacking energy: -115.764 Base-Backbone interact. energy: -0.562 local terms energy: -126.418235 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -35.982 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: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -387.321944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.321944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.937668 (E_RNA) where: Base-Base interactions energy: -262.083 where: short stacking energy: -118.654 Base-Backbone interact. energy: -1.435 local terms energy: -124.419469 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -379.591805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.591805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.864795 (E_RNA) where: Base-Base interactions energy: -254.348 where: short stacking energy: -117.356 Base-Backbone interact. energy: -0.167 local terms energy: -125.350321 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -38.154 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: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -374.400506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.400506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.585763 (E_RNA) where: Base-Base interactions energy: -260.644 where: short stacking energy: -117.754 Base-Backbone interact. energy: -0.729 local terms energy: -113.212190 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -355.716815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.716815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.920976 (E_RNA) where: Base-Base interactions energy: -238.141 where: short stacking energy: -111.014 Base-Backbone interact. energy: -1.255 local terms energy: -116.525035 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -350.870078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.870078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.122943 (E_RNA) where: Base-Base interactions energy: -247.624 where: short stacking energy: -111.017 Base-Backbone interact. energy: -0.109 local terms energy: -103.390016 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -29.971 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -348.297292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.297292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.392560 (E_RNA) where: Base-Base interactions energy: -232.356 where: short stacking energy: -105.905 Base-Backbone interact. energy: -0.208 local terms energy: -115.828749 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -29.277 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: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -345.862216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.862216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.618129 (E_RNA) where: Base-Base interactions energy: -228.620 where: short stacking energy: -107.739 Base-Backbone interact. energy: -0.445 local terms energy: -117.553176 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -31.652 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -340.443315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.443315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.500136 (E_RNA) where: Base-Base interactions energy: -239.561 where: short stacking energy: -103.291 Base-Backbone interact. energy: -0.059 local terms energy: -100.880289 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -27.879 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -329.735415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.735415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.004630 (E_RNA) where: Base-Base interactions energy: -229.675 where: short stacking energy: -100.354 Base-Backbone interact. energy: -0.820 local terms energy: -99.509465 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -29.349 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -393.370549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.370549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.520215 (E_RNA) where: Base-Base interactions energy: -271.295 where: short stacking energy: -126.271 Base-Backbone interact. energy: -0.000 local terms energy: -122.224693 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -33.292 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: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -392.804449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.804449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.049460 (E_RNA) where: Base-Base interactions energy: -268.179 where: short stacking energy: -119.547 Base-Backbone interact. energy: -0.323 local terms energy: -124.547843 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -382.513197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.513197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.895121 (E_RNA) where: Base-Base interactions energy: -257.131 where: short stacking energy: -122.238 Base-Backbone interact. energy: -0.420 local terms energy: -125.344369 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -378.622645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.622645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.849643 (E_RNA) where: Base-Base interactions energy: -258.447 where: short stacking energy: -122.401 Base-Backbone interact. energy: -0.053 local terms energy: -120.349738 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -35.378 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: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -364.644612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.644612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.747188 (E_RNA) where: Base-Base interactions energy: -253.734 where: short stacking energy: -110.619 Base-Backbone interact. energy: -0.007 local terms energy: -111.006541 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -33.830 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: 466 Temperature: 1.150000 Total energy: -343.726455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.726455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.871564 (E_RNA) where: Base-Base interactions energy: -241.853 where: short stacking energy: -102.487 Base-Backbone interact. energy: -0.021 local terms energy: -101.997474 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -29.798 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -362.060279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.060279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.346838 (E_RNA) where: Base-Base interactions energy: -252.468 where: short stacking energy: -111.099 Base-Backbone interact. energy: -0.187 local terms energy: -109.692164 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -33.507 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: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -339.717304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.717304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.992645 (E_RNA) where: Base-Base interactions energy: -234.342 where: short stacking energy: -107.480 Base-Backbone interact. energy: -0.004 local terms energy: -105.646229 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -31.561 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: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -330.005280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.005280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.875083 (E_RNA) where: Base-Base interactions energy: -215.917 where: short stacking energy: -98.029 Base-Backbone interact. energy: -1.086 local terms energy: -113.872613 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -29.229 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: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -324.102719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.102719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.471487 (E_RNA) where: Base-Base interactions energy: -227.621 where: short stacking energy: -93.001 Base-Backbone interact. energy: -0.054 local terms energy: -96.797412 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -28.402 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -394.288286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.288286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.414910 (E_RNA) where: Base-Base interactions energy: -269.651 where: short stacking energy: -123.305 Base-Backbone interact. energy: 1.206 local terms energy: -125.969992 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -36.193 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: 467 Temperature: 0.950000 Total energy: -384.727288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.727288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.930345 (E_RNA) where: Base-Base interactions energy: -259.894 where: short stacking energy: -120.643 Base-Backbone interact. energy: -0.046 local terms energy: -124.990159 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -34.572 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: 467 Temperature: 1.000000 Total energy: -382.718628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.718628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.021568 (E_RNA) where: Base-Base interactions energy: -258.503 where: short stacking energy: -110.934 Base-Backbone interact. energy: -0.002 local terms energy: -124.516216 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -365.859658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.859658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.285245 (E_RNA) where: Base-Base interactions energy: -245.498 where: short stacking energy: -109.166 Base-Backbone interact. energy: -0.050 local terms energy: -120.737139 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -36.958 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: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -369.682695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.682695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.883512 (E_RNA) where: Base-Base interactions energy: -244.701 where: short stacking energy: -112.739 Base-Backbone interact. energy: -0.002 local terms energy: -125.181093 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -36.429 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: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -350.934716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.934716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.319368 (E_RNA) where: Base-Base interactions energy: -238.968 where: short stacking energy: -103.401 Base-Backbone interact. energy: 0.028 local terms energy: -112.379155 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -31.946 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -347.454182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.454182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.779421 (E_RNA) where: Base-Base interactions energy: -233.661 where: short stacking energy: -99.650 Base-Backbone interact. energy: -0.116 local terms energy: -114.001831 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -339.550627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.550627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.613634 (E_RNA) where: Base-Base interactions energy: -229.594 where: short stacking energy: -101.874 Base-Backbone interact. energy: -0.944 local terms energy: -109.076156 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -30.241 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -325.376605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.376605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.587334 (E_RNA) where: Base-Base interactions energy: -223.947 where: short stacking energy: -98.582 Base-Backbone interact. energy: 1.889 local terms energy: -103.529311 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -32.315 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -332.474019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.474019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.684558 (E_RNA) where: Base-Base interactions energy: -228.668 where: short stacking energy: -97.961 Base-Backbone interact. energy: -0.195 local terms energy: -103.821033 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -30.480 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: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -397.005460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.005460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.086085 (E_RNA) where: Base-Base interactions energy: -267.405 where: short stacking energy: -123.709 Base-Backbone interact. energy: -0.710 local terms energy: -128.971225 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -39.347 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: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -378.413531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.413531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.695253 (E_RNA) where: Base-Base interactions energy: -250.813 where: short stacking energy: -112.224 Base-Backbone interact. energy: -0.051 local terms energy: -127.831408 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -375.756305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.756305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.954912 (E_RNA) where: Base-Base interactions energy: -256.361 where: short stacking energy: -116.042 Base-Backbone interact. energy: -0.617 local terms energy: -118.976527 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -368.880156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.880156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.912012 (E_RNA) where: Base-Base interactions energy: -248.025 where: short stacking energy: -103.666 Base-Backbone interact. energy: -0.852 local terms energy: -120.034822 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -32.998 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: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -365.762185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.762185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.984809 (E_RNA) where: Base-Base interactions energy: -244.818 where: short stacking energy: -99.344 Base-Backbone interact. energy: -0.666 local terms energy: -120.501619 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -35.394 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: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -352.138300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.138300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.460992 (E_RNA) where: Base-Base interactions energy: -238.815 where: short stacking energy: -106.665 Base-Backbone interact. energy: -0.120 local terms energy: -113.525891 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -31.499 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -358.530763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.530763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.821159 (E_RNA) where: Base-Base interactions energy: -241.860 where: short stacking energy: -98.109 Base-Backbone interact. energy: -0.004 local terms energy: -116.957409 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -30.351 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -350.037527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.037527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.474376 (E_RNA) where: Base-Base interactions energy: -234.818 where: short stacking energy: -105.909 Base-Backbone interact. energy: -0.007 local terms energy: -115.649645 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -343.424764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.424764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.536665 (E_RNA) where: Base-Base interactions energy: -235.439 where: short stacking energy: -109.049 Base-Backbone interact. energy: -0.000 local terms energy: -108.097084 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -33.570 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -318.748693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.748693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.298828 (E_RNA) where: Base-Base interactions energy: -214.496 where: short stacking energy: -92.432 Base-Backbone interact. energy: 0.207 local terms energy: -105.009933 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -26.477 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: 469 Temperature: 0.900000 Total energy: -388.724206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.724206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.918192 (E_RNA) where: Base-Base interactions energy: -259.214 where: short stacking energy: -119.466 Base-Backbone interact. energy: -0.832 local terms energy: -128.871710 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -39.055 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: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -384.211263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.211263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.597185 (E_RNA) where: Base-Base interactions energy: -260.429 where: short stacking energy: -119.312 Base-Backbone interact. energy: -0.006 local terms energy: -124.161612 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -36.191 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: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -378.852236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.852236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.891898 (E_RNA) where: Base-Base interactions energy: -250.392 where: short stacking energy: -117.365 Base-Backbone interact. energy: -0.002 local terms energy: -128.497811 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -38.266 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: 469 Temperature: 1.050000 Total energy: -375.651424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.651424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.767271 (E_RNA) where: Base-Base interactions energy: -260.738 where: short stacking energy: -114.731 Base-Backbone interact. energy: -0.026 local terms energy: -115.003452 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -32.681 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: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -356.030586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.030586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.520698 (E_RNA) where: Base-Base interactions energy: -237.205 where: short stacking energy: -96.580 Base-Backbone interact. energy: -0.791 local terms energy: -118.524615 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -32.889 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -364.300654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.300654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.597125 (E_RNA) where: Base-Base interactions energy: -245.362 where: short stacking energy: -113.505 Base-Backbone interact. energy: 0.185 local terms energy: -119.419566 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -36.575 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: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -341.034805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.034805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.174637 (E_RNA) where: Base-Base interactions energy: -247.235 where: short stacking energy: -112.035 Base-Backbone interact. energy: -0.560 local terms energy: -93.380126 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -4.426 tors. eta vs tors. theta energy: -29.781 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: 469 Temperature: 1.250000 Total energy: -331.507505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.507505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.932897 (E_RNA) where: Base-Base interactions energy: -224.927 where: short stacking energy: -94.427 Base-Backbone interact. energy: -0.915 local terms energy: -106.091329 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -28.615 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -333.449212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.449212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.810915 (E_RNA) where: Base-Base interactions energy: -224.067 where: short stacking energy: -95.870 Base-Backbone interact. energy: -0.232 local terms energy: -109.512077 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -29.151 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: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -309.240888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.240888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.474250 (E_RNA) where: Base-Base interactions energy: -207.686 where: short stacking energy: -94.637 Base-Backbone interact. energy: -0.651 local terms energy: -101.137091 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -31.471 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -388.980435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.980435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.059199 (E_RNA) where: Base-Base interactions energy: -266.676 where: short stacking energy: -119.885 Base-Backbone interact. energy: -0.039 local terms energy: -122.344000 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -381.555484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.555484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.651183 (E_RNA) where: Base-Base interactions energy: -253.367 where: short stacking energy: -111.102 Base-Backbone interact. energy: -0.302 local terms energy: -127.981356 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -34.531 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: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -381.034811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.034811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.146860 (E_RNA) where: Base-Base interactions energy: -256.073 where: short stacking energy: -115.474 Base-Backbone interact. energy: -0.005 local terms energy: -125.069197 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -365.970374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.970374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.048802 (E_RNA) where: Base-Base interactions energy: -252.508 where: short stacking energy: -117.601 Base-Backbone interact. energy: -0.397 local terms energy: -113.144161 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -35.217 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: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -371.577804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.577804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.967917 (E_RNA) where: Base-Base interactions energy: -249.321 where: short stacking energy: -111.573 Base-Backbone interact. energy: -0.001 local terms energy: -122.646005 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -34.627 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: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -350.508531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.508531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.721265 (E_RNA) where: Base-Base interactions energy: -232.620 where: short stacking energy: -101.237 Base-Backbone interact. energy: -0.042 local terms energy: -118.060086 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -33.109 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -350.086743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.086743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.265066 (E_RNA) where: Base-Base interactions energy: -244.202 where: short stacking energy: -113.537 Base-Backbone interact. energy: -0.346 local terms energy: -105.717026 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -32.277 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: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -340.521931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.521931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.678882 (E_RNA) where: Base-Base interactions energy: -234.335 where: short stacking energy: -92.545 Base-Backbone interact. energy: -0.125 local terms energy: -106.218594 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -23.507 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -317.225524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.225524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.691235 (E_RNA) where: Base-Base interactions energy: -223.187 where: short stacking energy: -91.329 Base-Backbone interact. energy: -0.242 local terms energy: -94.262117 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -28.563 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: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -315.935828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.935828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.498244 (E_RNA) where: Base-Base interactions energy: -231.288 where: short stacking energy: -100.657 Base-Backbone interact. energy: -0.185 local terms energy: -85.025737 where: bonds (distance) C4'-P energy: -7.359 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -29.028 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -398.530999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.530999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.661367 (E_RNA) where: Base-Base interactions energy: -261.569 where: short stacking energy: -118.819 Base-Backbone interact. energy: -0.005 local terms energy: -137.086879 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -36.860 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: 471 Temperature: 0.950000 Total energy: -394.165694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.165694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.344462 (E_RNA) where: Base-Base interactions energy: -264.288 where: short stacking energy: -118.828 Base-Backbone interact. energy: -0.012 local terms energy: -130.044267 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -384.763140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.763140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.833507 (E_RNA) where: Base-Base interactions energy: -268.673 where: short stacking energy: -117.910 Base-Backbone interact. energy: -0.807 local terms energy: -115.353134 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -32.092 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: 471 Temperature: 1.050000 Total energy: -371.879855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.879855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.130660 (E_RNA) where: Base-Base interactions energy: -254.356 where: short stacking energy: -116.866 Base-Backbone interact. energy: -0.281 local terms energy: -117.494164 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -359.766158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.766158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.811012 (E_RNA) where: Base-Base interactions energy: -250.023 where: short stacking energy: -99.181 Base-Backbone interact. energy: -0.133 local terms energy: -109.655102 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -27.531 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: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -344.214961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.214961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.580374 (E_RNA) where: Base-Base interactions energy: -235.572 where: short stacking energy: -112.273 Base-Backbone interact. energy: -0.289 local terms energy: -108.719462 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -29.420 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: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -345.227760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.227760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.623161 (E_RNA) where: Base-Base interactions energy: -235.744 where: short stacking energy: -94.465 Base-Backbone interact. energy: -0.072 local terms energy: -109.806868 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -29.615 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: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -339.324944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.324944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.414265 (E_RNA) where: Base-Base interactions energy: -232.427 where: short stacking energy: -100.196 Base-Backbone interact. energy: 0.267 local terms energy: -107.254216 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -26.427 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: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -321.151087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.151087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.685064 (E_RNA) where: Base-Base interactions energy: -219.412 where: short stacking energy: -96.004 Base-Backbone interact. energy: -0.019 local terms energy: -102.253874 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: -27.051 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -292.501553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.501553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.282496 (E_RNA) where: Base-Base interactions energy: -202.039 where: short stacking energy: -87.430 Base-Backbone interact. energy: -0.024 local terms energy: -93.219978 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -387.563921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.563921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.671851 (E_RNA) where: Base-Base interactions energy: -261.118 where: short stacking energy: -114.550 Base-Backbone interact. energy: -0.067 local terms energy: -126.486827 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -35.595 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: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -383.237150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.237150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.915675 (E_RNA) where: Base-Base interactions energy: -258.136 where: short stacking energy: -118.760 Base-Backbone interact. energy: 0.617 local terms energy: -126.396390 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -376.652496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.652496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.677011 (E_RNA) where: Base-Base interactions energy: -258.172 where: short stacking energy: -113.984 Base-Backbone interact. energy: -0.233 local terms energy: -118.271905 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -380.005331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.005331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.218268 (E_RNA) where: Base-Base interactions energy: -246.603 where: short stacking energy: -111.238 Base-Backbone interact. energy: -0.124 local terms energy: -133.490665 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -370.703059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.703059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.799323 (E_RNA) where: Base-Base interactions energy: -245.819 where: short stacking energy: -108.564 Base-Backbone interact. energy: -0.425 local terms energy: -124.555591 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -351.472634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.472634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.019527 (E_RNA) where: Base-Base interactions energy: -248.070 where: short stacking energy: -105.448 Base-Backbone interact. energy: -0.748 local terms energy: -103.201166 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -30.042 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -356.784473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.784473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.045016 (E_RNA) where: Base-Base interactions energy: -238.077 where: short stacking energy: -103.964 Base-Backbone interact. energy: -0.003 local terms energy: -118.964583 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -32.536 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: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -333.288399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.288399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.536538 (E_RNA) where: Base-Base interactions energy: -220.649 where: short stacking energy: -98.411 Base-Backbone interact. energy: -0.594 local terms energy: -112.294342 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -29.263 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -322.268374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.268374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.483131 (E_RNA) where: Base-Base interactions energy: -231.032 where: short stacking energy: -97.837 Base-Backbone interact. energy: -0.129 local terms energy: -91.321436 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: -28.530 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -302.353911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.353911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.386799 (E_RNA) where: Base-Base interactions energy: -210.485 where: short stacking energy: -90.790 Base-Backbone interact. energy: 1.539 local terms energy: -96.440192 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -26.220 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -390.129543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.129543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.291501 (E_RNA) where: Base-Base interactions energy: -265.615 where: short stacking energy: -113.283 Base-Backbone interact. energy: -0.384 local terms energy: -124.292361 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -376.972824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.972824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.993610 (E_RNA) where: Base-Base interactions energy: -260.205 where: short stacking energy: -118.062 Base-Backbone interact. energy: 0.472 local terms energy: -117.261216 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -33.420 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: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -376.353115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.353115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.716573 (E_RNA) where: Base-Base interactions energy: -251.834 where: short stacking energy: -119.787 Base-Backbone interact. energy: -0.001 local terms energy: -124.881581 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -368.291311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.291311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.655595 (E_RNA) where: Base-Base interactions energy: -247.912 where: short stacking energy: -115.611 Base-Backbone interact. energy: 0.330 local terms energy: -121.073900 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -32.667 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -360.638197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.638197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.714774 (E_RNA) where: Base-Base interactions energy: -241.739 where: short stacking energy: -108.032 Base-Backbone interact. energy: -0.665 local terms energy: -118.310334 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -33.825 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: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -359.958487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.958487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.139925 (E_RNA) where: Base-Base interactions energy: -244.700 where: short stacking energy: -106.554 Base-Backbone interact. energy: -0.919 local terms energy: -114.520118 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -32.066 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: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -352.669140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.669140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.951025 (E_RNA) where: Base-Base interactions energy: -242.113 where: short stacking energy: -96.539 Base-Backbone interact. energy: -0.348 local terms energy: -110.490473 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -338.973316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.973316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.134191 (E_RNA) where: Base-Base interactions energy: -228.001 where: short stacking energy: -104.466 Base-Backbone interact. energy: -0.010 local terms energy: -111.122837 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -33.617 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: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -329.115931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.115931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.263671 (E_RNA) where: Base-Base interactions energy: -227.349 where: short stacking energy: -99.265 Base-Backbone interact. energy: -0.414 local terms energy: -101.500620 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -29.728 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -315.581697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.581697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.917705 (E_RNA) where: Base-Base interactions energy: -224.829 where: short stacking energy: -93.719 Base-Backbone interact. energy: 0.307 local terms energy: -91.395550 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -3.158 tors. eta vs tors. theta energy: -29.791 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: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -393.173681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.173681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.173681 (E_RNA) where: Base-Base interactions energy: -269.645 where: short stacking energy: -123.066 Base-Backbone interact. energy: -2.045 local terms energy: -121.482996 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -395.966322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.966322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.068287 (E_RNA) where: Base-Base interactions energy: -269.935 where: short stacking energy: -115.335 Base-Backbone interact. energy: -0.033 local terms energy: -126.100158 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -35.947 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: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -379.501137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.501137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.785403 (E_RNA) where: Base-Base interactions energy: -255.199 where: short stacking energy: -111.762 Base-Backbone interact. energy: -0.003 local terms energy: -124.583621 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -34.045 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: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -357.937534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.937534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.052357 (E_RNA) where: Base-Base interactions energy: -245.483 where: short stacking energy: -104.629 Base-Backbone interact. energy: -0.196 local terms energy: -112.373381 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -31.235 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: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -357.066910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.066910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.364438 (E_RNA) where: Base-Base interactions energy: -246.565 where: short stacking energy: -106.244 Base-Backbone interact. energy: -0.021 local terms energy: -110.778319 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -34.624 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: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -350.656110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.656110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.761853 (E_RNA) where: Base-Base interactions energy: -249.124 where: short stacking energy: -114.705 Base-Backbone interact. energy: -0.643 local terms energy: -100.994366 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -7.059 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -33.711 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -343.233255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.233255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.528170 (E_RNA) where: Base-Base interactions energy: -230.567 where: short stacking energy: -96.773 Base-Backbone interact. energy: -0.453 local terms energy: -112.507630 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -29.894 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: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -347.803701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.803701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.865142 (E_RNA) where: Base-Base interactions energy: -236.377 where: short stacking energy: -103.952 Base-Backbone interact. energy: -0.144 local terms energy: -111.344099 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -29.022 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -325.268334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.268334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.790180 (E_RNA) where: Base-Base interactions energy: -223.991 where: short stacking energy: -98.477 Base-Backbone interact. energy: -0.109 local terms energy: -101.690044 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -34.376 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: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -336.874930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.874930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.033237 (E_RNA) where: Base-Base interactions energy: -243.311 where: short stacking energy: -107.196 Base-Backbone interact. energy: -0.358 local terms energy: -93.364265 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -7.474 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -35.986 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: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -397.539958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.539958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.725261 (E_RNA) where: Base-Base interactions energy: -268.601 where: short stacking energy: -117.240 Base-Backbone interact. energy: -1.408 local terms energy: -127.716072 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -383.487228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.487228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.666517 (E_RNA) where: Base-Base interactions energy: -260.362 where: short stacking energy: -115.738 Base-Backbone interact. energy: -0.811 local terms energy: -122.493488 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -387.156330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.156330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.306999 (E_RNA) where: Base-Base interactions energy: -264.644 where: short stacking energy: -123.990 Base-Backbone interact. energy: -0.206 local terms energy: -122.457285 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -36.480 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: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -371.650653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.650653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.843359 (E_RNA) where: Base-Base interactions energy: -253.406 where: short stacking energy: -117.179 Base-Backbone interact. energy: -0.058 local terms energy: -118.379754 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -34.736 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: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -366.538106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.538106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.571284 (E_RNA) where: Base-Base interactions energy: -251.174 where: short stacking energy: -112.654 Base-Backbone interact. energy: -0.837 local terms energy: -114.559620 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -351.117523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.117523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.396011 (E_RNA) where: Base-Base interactions energy: -236.585 where: short stacking energy: -102.632 Base-Backbone interact. energy: -0.091 local terms energy: -114.719466 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -34.621 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: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -361.033210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.033210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.393182 (E_RNA) where: Base-Base interactions energy: -247.301 where: short stacking energy: -111.768 Base-Backbone interact. energy: -0.608 local terms energy: -113.484020 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -337.182959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.182959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.535954 (E_RNA) where: Base-Base interactions energy: -228.536 where: short stacking energy: -105.230 Base-Backbone interact. energy: -0.176 local terms energy: -108.824330 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -31.973 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: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -348.020204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.020204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.083226 (E_RNA) where: Base-Base interactions energy: -226.714 where: short stacking energy: -99.852 Base-Backbone interact. energy: -1.272 local terms energy: -120.097353 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -335.041728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.041728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.438476 (E_RNA) where: Base-Base interactions energy: -232.711 where: short stacking energy: -93.328 Base-Backbone interact. energy: -0.059 local terms energy: -102.668823 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -407.868695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.868695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.909489 (E_RNA) where: Base-Base interactions energy: -282.362 where: short stacking energy: -120.463 Base-Backbone interact. energy: -0.001 local terms energy: -125.546349 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -383.127856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.127856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.256691 (E_RNA) where: Base-Base interactions energy: -266.134 where: short stacking energy: -115.820 Base-Backbone interact. energy: -0.865 local terms energy: -116.257743 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -36.994 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: 476 Temperature: 1.000000 Total energy: -383.394760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.394760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.581633 (E_RNA) where: Base-Base interactions energy: -257.534 where: short stacking energy: -115.598 Base-Backbone interact. energy: -0.205 local terms energy: -125.842656 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -353.324931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.324931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.450068 (E_RNA) where: Base-Base interactions energy: -244.153 where: short stacking energy: -102.579 Base-Backbone interact. energy: -0.066 local terms energy: -109.230762 where: bonds (distance) C4'-P energy: -12.216 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -30.498 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -361.488923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.488923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.049409 (E_RNA) where: Base-Base interactions energy: -242.914 where: short stacking energy: -114.488 Base-Backbone interact. energy: -0.003 local terms energy: -119.132693 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -378.535484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.535484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.011652 (E_RNA) where: Base-Base interactions energy: -251.343 where: short stacking energy: -113.387 Base-Backbone interact. energy: -0.026 local terms energy: -127.642857 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -34.851 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: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -339.293316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.293316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.631163 (E_RNA) where: Base-Base interactions energy: -234.916 where: short stacking energy: -106.173 Base-Backbone interact. energy: -0.125 local terms energy: -104.590716 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -342.246982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.246982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.410268 (E_RNA) where: Base-Base interactions energy: -236.750 where: short stacking energy: -101.966 Base-Backbone interact. energy: -0.032 local terms energy: -105.628135 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -34.986 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: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -334.167602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.167602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.307680 (E_RNA) where: Base-Base interactions energy: -237.754 where: short stacking energy: -102.747 Base-Backbone interact. energy: -0.108 local terms energy: -96.445136 where: bonds (distance) C4'-P energy: -9.720 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -30.044 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: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -311.275596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.275596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.764436 (E_RNA) where: Base-Base interactions energy: -218.899 where: short stacking energy: -96.775 Base-Backbone interact. energy: -0.050 local terms energy: -92.815713 where: bonds (distance) C4'-P energy: -11.877 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -35.757 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: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -390.043208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.043208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.336087 (E_RNA) where: Base-Base interactions energy: -270.503 where: short stacking energy: -121.067 Base-Backbone interact. energy: -0.194 local terms energy: -119.638629 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -36.167 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: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -380.065488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.065488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.255663 (E_RNA) where: Base-Base interactions energy: -254.879 where: short stacking energy: -121.866 Base-Backbone interact. energy: -0.024 local terms energy: -125.352714 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -35.810 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: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -373.992150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.992150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.364409 (E_RNA) where: Base-Base interactions energy: -260.640 where: short stacking energy: -102.259 Base-Backbone interact. energy: -0.042 local terms energy: -113.682477 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -32.817 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -373.371149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.371149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.731246 (E_RNA) where: Base-Base interactions energy: -249.100 where: short stacking energy: -104.846 Base-Backbone interact. energy: -0.648 local terms energy: -123.984027 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -35.362 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: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -354.378230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.378230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.772257 (E_RNA) where: Base-Base interactions energy: -246.478 where: short stacking energy: -108.770 Base-Backbone interact. energy: -0.014 local terms energy: -108.280129 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -355.404787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.404787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.452221 (E_RNA) where: Base-Base interactions energy: -242.228 where: short stacking energy: -108.437 Base-Backbone interact. energy: -0.991 local terms energy: -112.233399 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -336.423762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.423762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.687226 (E_RNA) where: Base-Base interactions energy: -224.999 where: short stacking energy: -93.565 Base-Backbone interact. energy: -0.108 local terms energy: -111.580073 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -29.474 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: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -344.770563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.770563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.811641 (E_RNA) where: Base-Base interactions energy: -237.084 where: short stacking energy: -104.986 Base-Backbone interact. energy: -0.123 local terms energy: -107.604750 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -29.931 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -330.036908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.036908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.547798 (E_RNA) where: Base-Base interactions energy: -226.191 where: short stacking energy: -108.294 Base-Backbone interact. energy: -0.017 local terms energy: -104.339057 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -309.188963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.188963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.865830 (E_RNA) where: Base-Base interactions energy: -209.507 where: short stacking energy: -88.302 Base-Backbone interact. energy: -0.413 local terms energy: -102.946043 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -32.333 Dist. restrs. and SS energy: 3.677 (S_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: 478 Temperature: 0.900000 Total energy: -390.666698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.666698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.702072 (E_RNA) where: Base-Base interactions energy: -267.954 where: short stacking energy: -120.039 Base-Backbone interact. energy: -0.238 local terms energy: -122.509444 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -35.592 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: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -379.728117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.728117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.805736 (E_RNA) where: Base-Base interactions energy: -264.875 where: short stacking energy: -116.312 Base-Backbone interact. energy: -0.156 local terms energy: -114.774409 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -34.294 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -382.971983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.971983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.238380 (E_RNA) where: Base-Base interactions energy: -265.159 where: short stacking energy: -121.754 Base-Backbone interact. energy: -0.001 local terms energy: -118.078388 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -37.159 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: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -373.953921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.953921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.159241 (E_RNA) where: Base-Base interactions energy: -249.999 where: short stacking energy: -105.562 Base-Backbone interact. energy: -0.670 local terms energy: -123.489774 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -38.013 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: 478 Temperature: 1.100000 Total energy: -361.401357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.401357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.562951 (E_RNA) where: Base-Base interactions energy: -243.671 where: short stacking energy: -107.269 Base-Backbone interact. energy: -0.576 local terms energy: -117.316363 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -33.562 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: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -362.804767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.804767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.914178 (E_RNA) where: Base-Base interactions energy: -250.627 where: short stacking energy: -115.695 Base-Backbone interact. energy: -0.245 local terms energy: -112.042611 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -351.140193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.140193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.364921 (E_RNA) where: Base-Base interactions energy: -235.552 where: short stacking energy: -104.878 Base-Backbone interact. energy: -0.184 local terms energy: -115.628760 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -31.554 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: 478 Temperature: 1.250000 Total energy: -332.332785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.332785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.474902 (E_RNA) where: Base-Base interactions energy: -229.461 where: short stacking energy: -102.475 Base-Backbone interact. energy: -1.385 local terms energy: -101.629135 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -30.565 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: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -321.644102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.644102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.664045 (E_RNA) where: Base-Base interactions energy: -218.033 where: short stacking energy: -95.451 Base-Backbone interact. energy: -0.705 local terms energy: -102.925765 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -308.083752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.083752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.268064 (E_RNA) where: Base-Base interactions energy: -215.785 where: short stacking energy: -92.224 Base-Backbone interact. energy: -0.008 local terms energy: -92.474360 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -27.348 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: 479 Temperature: 0.900000 Total energy: -390.621832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.621832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.692987 (E_RNA) where: Base-Base interactions energy: -262.327 where: short stacking energy: -124.564 Base-Backbone interact. energy: -0.094 local terms energy: -128.271496 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -383.691259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.691259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.732639 (E_RNA) where: Base-Base interactions energy: -260.706 where: short stacking energy: -117.983 Base-Backbone interact. energy: 1.482 local terms energy: -124.508203 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -381.125282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.125282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.409506 (E_RNA) where: Base-Base interactions energy: -256.542 where: short stacking energy: -113.579 Base-Backbone interact. energy: -0.058 local terms energy: -124.809508 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -364.510954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.510954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.746506 (E_RNA) where: Base-Base interactions energy: -246.945 where: short stacking energy: -106.496 Base-Backbone interact. energy: -0.198 local terms energy: -117.603913 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -33.433 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: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -365.157637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.157637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.741736 (E_RNA) where: Base-Base interactions energy: -251.077 where: short stacking energy: -110.465 Base-Backbone interact. energy: -0.014 local terms energy: -114.650237 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -350.526563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.526563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.623527 (E_RNA) where: Base-Base interactions energy: -242.958 where: short stacking energy: -106.501 Base-Backbone interact. energy: -0.044 local terms energy: -107.620764 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -345.316050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.316050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.458503 (E_RNA) where: Base-Base interactions energy: -242.114 where: short stacking energy: -109.826 Base-Backbone interact. energy: -0.767 local terms energy: -102.577316 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -29.928 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -332.770488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.770488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.488771 (E_RNA) where: Base-Base interactions energy: -233.068 where: short stacking energy: -107.537 Base-Backbone interact. energy: -0.097 local terms energy: -100.324346 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -334.061816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.061816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.661630 (E_RNA) where: Base-Base interactions energy: -225.155 where: short stacking energy: -104.109 Base-Backbone interact. energy: -0.365 local terms energy: -109.141791 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -317.360347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.360347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.857256 (E_RNA) where: Base-Base interactions energy: -208.164 where: short stacking energy: -95.122 Base-Backbone interact. energy: 0.634 local terms energy: -110.327862 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -26.725 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -392.143081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.143081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.430752 (E_RNA) where: Base-Base interactions energy: -264.561 where: short stacking energy: -124.647 Base-Backbone interact. energy: -0.313 local terms energy: -127.556304 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -38.454 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: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -372.429337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.429337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.468560 (E_RNA) where: Base-Base interactions energy: -256.462 where: short stacking energy: -112.522 Base-Backbone interact. energy: 0.621 local terms energy: -116.627379 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -32.027 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -389.131827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.131827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.247751 (E_RNA) where: Base-Base interactions energy: -268.963 where: short stacking energy: -121.302 Base-Backbone interact. energy: -0.084 local terms energy: -120.201453 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -364.705047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.705047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.818898 (E_RNA) where: Base-Base interactions energy: -244.570 where: short stacking energy: -111.333 Base-Backbone interact. energy: -0.040 local terms energy: -120.208426 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -31.725 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: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -365.035079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.035079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.095157 (E_RNA) where: Base-Base interactions energy: -245.709 where: short stacking energy: -106.676 Base-Backbone interact. energy: -0.142 local terms energy: -119.245023 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -358.239192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.239192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.925994 (E_RNA) where: Base-Base interactions energy: -244.488 where: short stacking energy: -103.348 Base-Backbone interact. energy: 0.488 local terms energy: -114.925748 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -32.103 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: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -342.985391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.985391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.223002 (E_RNA) where: Base-Base interactions energy: -233.827 where: short stacking energy: -99.194 Base-Backbone interact. energy: -0.197 local terms energy: -109.198637 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -29.486 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: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -354.668187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.668187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.862876 (E_RNA) where: Base-Base interactions energy: -240.109 where: short stacking energy: -93.853 Base-Backbone interact. energy: -0.340 local terms energy: -114.413790 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -27.678 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -326.395613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.395613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.777197 (E_RNA) where: Base-Base interactions energy: -231.160 where: short stacking energy: -102.487 Base-Backbone interact. energy: -0.001 local terms energy: -95.616716 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -330.053786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.053786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.486823 (E_RNA) where: Base-Base interactions energy: -234.813 where: short stacking energy: -107.437 Base-Backbone interact. energy: -0.314 local terms energy: -95.360276 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -30.123 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: 481 Temperature: 0.900000 Total energy: -391.848073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.848073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.102673 (E_RNA) where: Base-Base interactions energy: -263.513 where: short stacking energy: -122.620 Base-Backbone interact. energy: -0.081 local terms energy: -128.508764 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -377.937431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.937431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.223021 (E_RNA) where: Base-Base interactions energy: -257.614 where: short stacking energy: -112.385 Base-Backbone interact. energy: -0.002 local terms energy: -120.606488 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -31.303 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -382.941796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.941796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.047876 (E_RNA) where: Base-Base interactions energy: -260.684 where: short stacking energy: -111.634 Base-Backbone interact. energy: -0.001 local terms energy: -122.362886 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -360.728829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.728829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.821023 (E_RNA) where: Base-Base interactions energy: -252.783 where: short stacking energy: -107.191 Base-Backbone interact. energy: -0.390 local terms energy: -107.647264 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -32.772 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -365.726011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.726011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.411394 (E_RNA) where: Base-Base interactions energy: -248.809 where: short stacking energy: -108.214 Base-Backbone interact. energy: -0.004 local terms energy: -117.598246 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -358.080582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.080582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.298223 (E_RNA) where: Base-Base interactions energy: -251.448 where: short stacking energy: -105.418 Base-Backbone interact. energy: -0.108 local terms energy: -106.742080 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -29.100 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: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -335.515089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.515089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.080135 (E_RNA) where: Base-Base interactions energy: -234.782 where: short stacking energy: -109.614 Base-Backbone interact. energy: -0.029 local terms energy: -101.269686 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -29.013 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -343.605585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.605585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.898114 (E_RNA) where: Base-Base interactions energy: -239.760 where: short stacking energy: -96.236 Base-Backbone interact. energy: -0.072 local terms energy: -104.066730 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -31.356 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: 481 Temperature: 1.300000 Total energy: -290.788695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.788695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.798458 (E_RNA) where: Base-Base interactions energy: -193.939 where: short stacking energy: -80.630 Base-Backbone interact. energy: -0.715 local terms energy: -99.144291 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -29.366 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -344.099346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.099346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.274953 (E_RNA) where: Base-Base interactions energy: -236.925 where: short stacking energy: -106.655 Base-Backbone interact. energy: -0.278 local terms energy: -107.072081 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -32.912 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: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -391.642859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.642859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.823204 (E_RNA) where: Base-Base interactions energy: -264.635 where: short stacking energy: -117.631 Base-Backbone interact. energy: -0.587 local terms energy: -126.600610 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -387.949493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.949493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.216962 (E_RNA) where: Base-Base interactions energy: -259.822 where: short stacking energy: -125.501 Base-Backbone interact. energy: -0.000 local terms energy: -128.394192 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -382.243471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.243471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.362376 (E_RNA) where: Base-Base interactions energy: -255.130 where: short stacking energy: -110.910 Base-Backbone interact. energy: -0.644 local terms energy: -126.588418 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -39.051 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: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -373.633193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.633193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.754439 (E_RNA) where: Base-Base interactions energy: -252.378 where: short stacking energy: -105.216 Base-Backbone interact. energy: -0.628 local terms energy: -120.748244 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -34.483 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: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -365.341719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.341719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.369822 (E_RNA) where: Base-Base interactions energy: -246.583 where: short stacking energy: -111.301 Base-Backbone interact. energy: -0.961 local terms energy: -117.826024 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -32.561 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -350.833412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.833412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.780199 (E_RNA) where: Base-Base interactions energy: -244.818 where: short stacking energy: -104.972 Base-Backbone interact. energy: -0.008 local terms energy: -106.954339 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -337.481467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.481467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.042120 (E_RNA) where: Base-Base interactions energy: -229.187 where: short stacking energy: -95.960 Base-Backbone interact. energy: -0.087 local terms energy: -108.767614 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -323.384338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.384338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.509347 (E_RNA) where: Base-Base interactions energy: -220.776 where: short stacking energy: -97.687 Base-Backbone interact. energy: -0.462 local terms energy: -102.271291 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -330.646435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.646435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.089772 (E_RNA) where: Base-Base interactions energy: -215.929 where: short stacking energy: -93.701 Base-Backbone interact. energy: 0.470 local terms energy: -115.630504 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -29.541 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -320.174075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.174075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.578003 (E_RNA) where: Base-Base interactions energy: -218.494 where: short stacking energy: -93.933 Base-Backbone interact. energy: -0.124 local terms energy: -101.959610 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -29.221 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: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -385.535610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.535610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.752509 (E_RNA) where: Base-Base interactions energy: -264.288 where: short stacking energy: -112.892 Base-Backbone interact. energy: -0.260 local terms energy: -121.204504 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -34.871 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: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -384.757658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.757658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.816506 (E_RNA) where: Base-Base interactions energy: -261.577 where: short stacking energy: -121.678 Base-Backbone interact. energy: -0.849 local terms energy: -122.389816 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -382.521312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.521312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.579952 (E_RNA) where: Base-Base interactions energy: -261.383 where: short stacking energy: -124.866 Base-Backbone interact. energy: -0.575 local terms energy: -120.622241 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -35.752 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: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -367.131667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.131667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.573047 (E_RNA) where: Base-Base interactions energy: -251.639 where: short stacking energy: -108.456 Base-Backbone interact. energy: -0.194 local terms energy: -115.739690 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -32.152 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: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -369.074499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.074499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.156367 (E_RNA) where: Base-Base interactions energy: -254.246 where: short stacking energy: -112.371 Base-Backbone interact. energy: -0.396 local terms energy: -114.515176 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -34.090 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -356.097481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.097481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.534741 (E_RNA) where: Base-Base interactions energy: -237.697 where: short stacking energy: -106.749 Base-Backbone interact. energy: -0.140 local terms energy: -118.698209 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -348.982810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.982810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.208599 (E_RNA) where: Base-Base interactions energy: -238.718 where: short stacking energy: -104.419 Base-Backbone interact. energy: -0.124 local terms energy: -110.366939 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -332.062938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.062938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.189471 (E_RNA) where: Base-Base interactions energy: -230.595 where: short stacking energy: -101.472 Base-Backbone interact. energy: -0.511 local terms energy: -101.082925 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -349.248265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.248265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.353133 (E_RNA) where: Base-Base interactions energy: -247.778 where: short stacking energy: -110.686 Base-Backbone interact. energy: -0.089 local terms energy: -101.485520 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -29.082 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -316.695706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.695706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.094740 (E_RNA) where: Base-Base interactions energy: -219.096 where: short stacking energy: -94.806 Base-Backbone interact. energy: -0.541 local terms energy: -97.458193 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -28.869 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: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -390.348397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.348397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.660123 (E_RNA) where: Base-Base interactions energy: -259.744 where: short stacking energy: -122.936 Base-Backbone interact. energy: -0.029 local terms energy: -130.887296 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -38.638 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: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -384.244766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.244766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.285941 (E_RNA) where: Base-Base interactions energy: -264.717 where: short stacking energy: -114.685 Base-Backbone interact. energy: -1.668 local terms energy: -117.900703 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -377.666345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.666345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.886618 (E_RNA) where: Base-Base interactions energy: -260.424 where: short stacking energy: -123.166 Base-Backbone interact. energy: -0.031 local terms energy: -117.432365 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -365.417451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.417451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.709185 (E_RNA) where: Base-Base interactions energy: -256.890 where: short stacking energy: -110.671 Base-Backbone interact. energy: -0.409 local terms energy: -108.410240 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -356.925170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.925170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.106114 (E_RNA) where: Base-Base interactions energy: -236.787 where: short stacking energy: -105.908 Base-Backbone interact. energy: 1.087 local terms energy: -121.405869 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -34.854 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: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -356.899147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.899147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.012842 (E_RNA) where: Base-Base interactions energy: -248.126 where: short stacking energy: -107.897 Base-Backbone interact. energy: -0.018 local terms energy: -108.868754 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -29.077 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -350.378028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.378028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.529831 (E_RNA) where: Base-Base interactions energy: -243.935 where: short stacking energy: -102.378 Base-Backbone interact. energy: -0.497 local terms energy: -106.097836 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -33.498 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -335.555652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.555652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.186554 (E_RNA) where: Base-Base interactions energy: -229.570 where: short stacking energy: -101.596 Base-Backbone interact. energy: -0.030 local terms energy: -106.587312 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -29.861 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -343.781635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.781635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.270418 (E_RNA) where: Base-Base interactions energy: -235.832 where: short stacking energy: -105.139 Base-Backbone interact. energy: -0.010 local terms energy: -108.428146 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -33.027 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: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -330.055881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.055881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.578213 (E_RNA) where: Base-Base interactions energy: -220.540 where: short stacking energy: -103.625 Base-Backbone interact. energy: 4.205 local terms energy: -114.243294 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -33.493 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: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -394.586492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.586492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.726908 (E_RNA) where: Base-Base interactions energy: -261.094 where: short stacking energy: -120.745 Base-Backbone interact. energy: -0.008 local terms energy: -133.625726 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -387.580697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.580697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.903967 (E_RNA) where: Base-Base interactions energy: -264.136 where: short stacking energy: -118.691 Base-Backbone interact. energy: -0.002 local terms energy: -123.766059 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -370.947370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.947370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.249905 (E_RNA) where: Base-Base interactions energy: -254.684 where: short stacking energy: -114.356 Base-Backbone interact. energy: -0.017 local terms energy: -116.548949 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -364.101624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.101624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.289129 (E_RNA) where: Base-Base interactions energy: -244.993 where: short stacking energy: -110.644 Base-Backbone interact. energy: -0.088 local terms energy: -119.208827 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -32.066 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -363.160339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.160339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.291606 (E_RNA) where: Base-Base interactions energy: -245.086 where: short stacking energy: -102.638 Base-Backbone interact. energy: -0.276 local terms energy: -117.929596 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -358.329241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.329241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.735140 (E_RNA) where: Base-Base interactions energy: -234.413 where: short stacking energy: -109.442 Base-Backbone interact. energy: -0.478 local terms energy: -123.844697 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -33.599 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -340.068618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.068618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.291221 (E_RNA) where: Base-Base interactions energy: -231.084 where: short stacking energy: -103.430 Base-Backbone interact. energy: -0.125 local terms energy: -109.082451 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -29.422 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -328.697310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.697310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.009886 (E_RNA) where: Base-Base interactions energy: -222.760 where: short stacking energy: -96.331 Base-Backbone interact. energy: -0.207 local terms energy: -106.043131 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -31.591 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -337.621112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.621112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.793779 (E_RNA) where: Base-Base interactions energy: -235.353 where: short stacking energy: -107.290 Base-Backbone interact. energy: -0.407 local terms energy: -102.033896 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -327.390337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.390337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.544817 (E_RNA) where: Base-Base interactions energy: -226.398 where: short stacking energy: -94.480 Base-Backbone interact. energy: -0.208 local terms energy: -100.938531 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -391.452161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.452161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.656821 (E_RNA) where: Base-Base interactions energy: -265.707 where: short stacking energy: -123.531 Base-Backbone interact. energy: -0.019 local terms energy: -125.931190 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -36.823 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: 486 Temperature: 0.950000 Total energy: -386.728805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.728805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.748150 (E_RNA) where: Base-Base interactions energy: -272.677 where: short stacking energy: -116.210 Base-Backbone interact. energy: -0.050 local terms energy: -114.021626 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -31.331 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: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -384.257002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.257002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.455627 (E_RNA) where: Base-Base interactions energy: -263.547 where: short stacking energy: -118.454 Base-Backbone interact. energy: -0.418 local terms energy: -120.491118 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -370.242300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.242300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.615982 (E_RNA) where: Base-Base interactions energy: -250.115 where: short stacking energy: -116.003 Base-Backbone interact. energy: -0.011 local terms energy: -120.490551 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -35.048 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: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -362.304647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.304647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.435390 (E_RNA) where: Base-Base interactions energy: -248.372 where: short stacking energy: -110.567 Base-Backbone interact. energy: -0.589 local terms energy: -113.474994 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -30.142 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -359.047020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.047020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.504350 (E_RNA) where: Base-Base interactions energy: -236.860 where: short stacking energy: -110.858 Base-Backbone interact. energy: -0.019 local terms energy: -122.625280 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -31.339 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: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -348.974044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.974044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.179137 (E_RNA) where: Base-Base interactions energy: -234.763 where: short stacking energy: -100.390 Base-Backbone interact. energy: -1.332 local terms energy: -113.084049 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -30.586 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -338.396573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.396573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.532430 (E_RNA) where: Base-Base interactions energy: -223.986 where: short stacking energy: -97.391 Base-Backbone interact. energy: -0.066 local terms energy: -114.480510 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -32.784 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: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -329.094709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.094709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.408729 (E_RNA) where: Base-Base interactions energy: -225.728 where: short stacking energy: -98.640 Base-Backbone interact. energy: -0.039 local terms energy: -103.641987 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -29.572 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: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -333.929337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.929337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.288702 (E_RNA) where: Base-Base interactions energy: -227.852 where: short stacking energy: -101.834 Base-Backbone interact. energy: -0.590 local terms energy: -105.846111 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -29.347 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -394.366570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.366570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.612822 (E_RNA) where: Base-Base interactions energy: -262.106 where: short stacking energy: -120.657 Base-Backbone interact. energy: -1.272 local terms energy: -131.234657 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -36.789 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: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -391.078446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.078446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.147363 (E_RNA) where: Base-Base interactions energy: -260.962 where: short stacking energy: -123.225 Base-Backbone interact. energy: 0.968 local terms energy: -131.153456 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -379.008108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.008108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.126863 (E_RNA) where: Base-Base interactions energy: -257.051 where: short stacking energy: -119.028 Base-Backbone interact. energy: -0.448 local terms energy: -121.627955 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -36.608 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: 487 Temperature: 1.050000 Total energy: -372.189627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.189627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.873910 (E_RNA) where: Base-Base interactions energy: -253.499 where: short stacking energy: -118.582 Base-Backbone interact. energy: -1.582 local terms energy: -117.793053 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -366.609147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.609147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.706240 (E_RNA) where: Base-Base interactions energy: -252.999 where: short stacking energy: -113.919 Base-Backbone interact. energy: -0.000 local terms energy: -113.707166 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -30.358 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: 487 Temperature: 1.150000 Total energy: -355.438205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.438205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.851346 (E_RNA) where: Base-Base interactions energy: -246.937 where: short stacking energy: -107.531 Base-Backbone interact. energy: -0.015 local terms energy: -108.898468 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -30.690 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: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -346.753525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.753525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.848161 (E_RNA) where: Base-Base interactions energy: -232.194 where: short stacking energy: -101.468 Base-Backbone interact. energy: -1.018 local terms energy: -113.635683 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -29.218 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -356.406705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.406705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.523921 (E_RNA) where: Base-Base interactions energy: -245.223 where: short stacking energy: -106.522 Base-Backbone interact. energy: 0.011 local terms energy: -111.312521 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -29.220 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: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -329.877199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.877199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.066198 (E_RNA) where: Base-Base interactions energy: -226.409 where: short stacking energy: -94.092 Base-Backbone interact. energy: -0.129 local terms energy: -103.527595 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -25.262 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: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -304.862570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.862570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.462881 (E_RNA) where: Base-Base interactions energy: -207.871 where: short stacking energy: -85.422 Base-Backbone interact. energy: -0.033 local terms energy: -97.558888 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -20.493 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: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -391.255541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.255541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.383404 (E_RNA) where: Base-Base interactions energy: -267.272 where: short stacking energy: -114.113 Base-Backbone interact. energy: -0.162 local terms energy: -123.949089 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -389.803659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.803659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.969011 (E_RNA) where: Base-Base interactions energy: -265.903 where: short stacking energy: -122.553 Base-Backbone interact. energy: -1.693 local terms energy: -122.372952 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -366.908879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.908879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.230706 (E_RNA) where: Base-Base interactions energy: -239.875 where: short stacking energy: -103.522 Base-Backbone interact. energy: -0.192 local terms energy: -127.163331 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -35.463 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: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -374.095365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.095365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.198340 (E_RNA) where: Base-Base interactions energy: -252.383 where: short stacking energy: -112.169 Base-Backbone interact. energy: -0.119 local terms energy: -121.696470 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -32.267 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: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -361.250608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.250608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.756219 (E_RNA) where: Base-Base interactions energy: -248.693 where: short stacking energy: -112.857 Base-Backbone interact. energy: -0.002 local terms energy: -113.061503 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -376.284705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.284705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.367323 (E_RNA) where: Base-Base interactions energy: -256.110 where: short stacking energy: -111.221 Base-Backbone interact. energy: -0.476 local terms energy: -119.781554 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -38.174 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: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -351.754312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.754312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.105283 (E_RNA) where: Base-Base interactions energy: -241.006 where: short stacking energy: -109.866 Base-Backbone interact. energy: -0.002 local terms energy: -111.096938 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -31.573 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -344.693940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.693940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.879995 (E_RNA) where: Base-Base interactions energy: -244.534 where: short stacking energy: -112.881 Base-Backbone interact. energy: -0.011 local terms energy: -100.334277 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -32.445 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: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -323.495124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.495124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.593735 (E_RNA) where: Base-Base interactions energy: -214.527 where: short stacking energy: -95.140 Base-Backbone interact. energy: -0.067 local terms energy: -108.999855 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -27.484 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: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -334.842940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.842940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.990471 (E_RNA) where: Base-Base interactions energy: -237.711 where: short stacking energy: -102.969 Base-Backbone interact. energy: -0.029 local terms energy: -97.250960 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -396.649937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.649937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.872673 (E_RNA) where: Base-Base interactions energy: -264.551 where: short stacking energy: -123.965 Base-Backbone interact. energy: -0.633 local terms energy: -131.687813 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -37.107 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: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -385.479989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.479989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.606726 (E_RNA) where: Base-Base interactions energy: -265.562 where: short stacking energy: -112.163 Base-Backbone interact. energy: 1.721 local terms energy: -121.766354 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -385.871810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.871810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.960981 (E_RNA) where: Base-Base interactions energy: -265.196 where: short stacking energy: -114.988 Base-Backbone interact. energy: -0.051 local terms energy: -120.714795 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -366.198866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.198866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.319660 (E_RNA) where: Base-Base interactions energy: -255.027 where: short stacking energy: -110.948 Base-Backbone interact. energy: -0.057 local terms energy: -111.235364 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -35.359 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: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -361.639095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.639095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.934931 (E_RNA) where: Base-Base interactions energy: -247.470 where: short stacking energy: -112.631 Base-Backbone interact. energy: -0.729 local terms energy: -113.736122 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -33.278 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -353.556359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.556359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.890647 (E_RNA) where: Base-Base interactions energy: -247.815 where: short stacking energy: -105.299 Base-Backbone interact. energy: -0.027 local terms energy: -106.048389 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -33.394 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -354.769014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.769014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.834235 (E_RNA) where: Base-Base interactions energy: -238.430 where: short stacking energy: -105.411 Base-Backbone interact. energy: -0.321 local terms energy: -116.083668 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -33.666 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: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -338.038499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.038499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.458166 (E_RNA) where: Base-Base interactions energy: -225.295 where: short stacking energy: -103.239 Base-Backbone interact. energy: -0.691 local terms energy: -112.471864 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -29.242 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: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -354.540602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.540602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.960332 (E_RNA) where: Base-Base interactions energy: -244.482 where: short stacking energy: -100.510 Base-Backbone interact. energy: -0.024 local terms energy: -110.454509 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -29.206 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: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -311.614893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.614893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.796088 (E_RNA) where: Base-Base interactions energy: -229.046 where: short stacking energy: -94.811 Base-Backbone interact. energy: 1.659 local terms energy: -84.408219 where: bonds (distance) C4'-P energy: -11.412 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -24.935 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -389.942732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.942732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.271948 (E_RNA) where: Base-Base interactions energy: -261.304 where: short stacking energy: -118.000 Base-Backbone interact. energy: -1.190 local terms energy: -127.777766 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -383.992026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.992026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.366602 (E_RNA) where: Base-Base interactions energy: -262.878 where: short stacking energy: -113.704 Base-Backbone interact. energy: -0.759 local terms energy: -120.730341 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -34.419 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -381.133379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.133379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.190520 (E_RNA) where: Base-Base interactions energy: -264.998 where: short stacking energy: -112.570 Base-Backbone interact. energy: -0.003 local terms energy: -116.189993 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -34.482 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: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -370.811755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.811755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.875031 (E_RNA) where: Base-Base interactions energy: -262.459 where: short stacking energy: -115.947 Base-Backbone interact. energy: -0.004 local terms energy: -108.412908 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -32.413 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: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -356.607228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.607228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.770222 (E_RNA) where: Base-Base interactions energy: -244.344 where: short stacking energy: -108.120 Base-Backbone interact. energy: -0.366 local terms energy: -112.060870 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -33.445 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: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -354.908504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.908504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.965283 (E_RNA) where: Base-Base interactions energy: -240.554 where: short stacking energy: -99.777 Base-Backbone interact. energy: -0.093 local terms energy: -114.318540 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -34.926 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: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -341.664353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.664353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.775020 (E_RNA) where: Base-Base interactions energy: -230.068 where: short stacking energy: -104.378 Base-Backbone interact. energy: -0.045 local terms energy: -111.662381 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -30.584 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: 490 Temperature: 1.250000 Total energy: -334.779988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.779988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.361743 (E_RNA) where: Base-Base interactions energy: -225.843 where: short stacking energy: -95.791 Base-Backbone interact. energy: -0.411 local terms energy: -109.107777 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -29.432 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: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -309.527304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.527304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.717400 (E_RNA) where: Base-Base interactions energy: -215.693 where: short stacking energy: -93.060 Base-Backbone interact. energy: -0.146 local terms energy: -93.878420 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -4.714 tors. eta vs tors. theta energy: -31.192 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: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -319.398347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.398347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.135261 (E_RNA) where: Base-Base interactions energy: -220.857 where: short stacking energy: -93.183 Base-Backbone interact. energy: -0.021 local terms energy: -99.257011 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -28.715 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: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -397.629850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.629850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.777485 (E_RNA) where: Base-Base interactions energy: -271.770 where: short stacking energy: -119.346 Base-Backbone interact. energy: -0.590 local terms energy: -125.416895 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -37.416 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: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -387.763007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.763007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.165925 (E_RNA) where: Base-Base interactions energy: -258.446 where: short stacking energy: -118.733 Base-Backbone interact. energy: -0.820 local terms energy: -128.899684 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -35.986 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -372.855462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.855462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.968136 (E_RNA) where: Base-Base interactions energy: -252.187 where: short stacking energy: -116.734 Base-Backbone interact. energy: -0.390 local terms energy: -120.391945 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -365.043312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.043312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.110417 (E_RNA) where: Base-Base interactions energy: -259.633 where: short stacking energy: -116.900 Base-Backbone interact. energy: -0.027 local terms energy: -105.450594 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -32.822 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: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -364.862217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.862217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.112190 (E_RNA) where: Base-Base interactions energy: -251.809 where: short stacking energy: -115.580 Base-Backbone interact. energy: -0.764 local terms energy: -112.538977 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -35.528 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: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -354.432512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.432512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.549584 (E_RNA) where: Base-Base interactions energy: -243.057 where: short stacking energy: -100.637 Base-Backbone interact. energy: -0.580 local terms energy: -110.911910 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -33.562 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: 491 Temperature: 1.200000 Total energy: -351.951163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.951163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.151579 (E_RNA) where: Base-Base interactions energy: -228.568 where: short stacking energy: -98.549 Base-Backbone interact. energy: -0.026 local terms energy: -123.558276 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -36.364 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: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -339.194161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.194161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.239466 (E_RNA) where: Base-Base interactions energy: -226.266 where: short stacking energy: -95.268 Base-Backbone interact. energy: -0.333 local terms energy: -112.640363 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -30.652 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: 491 Temperature: 1.300000 Total energy: -336.086443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.086443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.492901 (E_RNA) where: Base-Base interactions energy: -233.917 where: short stacking energy: -101.152 Base-Backbone interact. energy: -0.837 local terms energy: -101.739052 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -31.141 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -330.112981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.112981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.755534 (E_RNA) where: Base-Base interactions energy: -219.532 where: short stacking energy: -99.705 Base-Backbone interact. energy: -0.957 local terms energy: -110.267010 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -31.377 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -393.958293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.958293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.275694 (E_RNA) where: Base-Base interactions energy: -261.957 where: short stacking energy: -112.823 Base-Backbone interact. energy: -0.214 local terms energy: -132.104722 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -383.155668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.155668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.412574 (E_RNA) where: Base-Base interactions energy: -258.447 where: short stacking energy: -107.327 Base-Backbone interact. energy: -0.065 local terms energy: -124.900212 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -376.102952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.102952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.204121 (E_RNA) where: Base-Base interactions energy: -251.101 where: short stacking energy: -106.351 Base-Backbone interact. energy: -0.224 local terms energy: -124.878632 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -34.756 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: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -363.057894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.057894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.093044 (E_RNA) where: Base-Base interactions energy: -248.648 where: short stacking energy: -99.504 Base-Backbone interact. energy: -0.804 local terms energy: -113.641579 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -33.238 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: 492 Temperature: 1.100000 Total energy: -359.329578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.329578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.674313 (E_RNA) where: Base-Base interactions energy: -249.610 where: short stacking energy: -109.132 Base-Backbone interact. energy: -0.004 local terms energy: -110.059595 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -358.845717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.845717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.255497 (E_RNA) where: Base-Base interactions energy: -243.871 where: short stacking energy: -111.132 Base-Backbone interact. energy: -0.012 local terms energy: -115.372756 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -350.337859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.337859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.771232 (E_RNA) where: Base-Base interactions energy: -233.630 where: short stacking energy: -105.301 Base-Backbone interact. energy: -0.005 local terms energy: -117.136362 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -32.063 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: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -342.368913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.368913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.630219 (E_RNA) where: Base-Base interactions energy: -231.935 where: short stacking energy: -98.423 Base-Backbone interact. energy: -0.991 local terms energy: -109.704661 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -32.828 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: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -332.165032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.165032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.655499 (E_RNA) where: Base-Base interactions energy: -221.583 where: short stacking energy: -92.305 Base-Backbone interact. energy: -0.025 local terms energy: -111.047090 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -28.028 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -335.336051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.336051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.759707 (E_RNA) where: Base-Base interactions energy: -226.879 where: short stacking energy: -100.458 Base-Backbone interact. energy: -0.576 local terms energy: -108.304016 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -398.716815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.716815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.716918 (E_RNA) where: Base-Base interactions energy: -268.287 where: short stacking energy: -123.981 Base-Backbone interact. energy: -1.039 local terms energy: -129.390272 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -37.072 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: 493 Temperature: 0.950000 Total energy: -392.695163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.695163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.234644 (E_RNA) where: Base-Base interactions energy: -262.546 where: short stacking energy: -124.040 Base-Backbone interact. energy: -0.592 local terms energy: -130.096702 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -372.557452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.557452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.038936 (E_RNA) where: Base-Base interactions energy: -254.132 where: short stacking energy: -112.114 Base-Backbone interact. energy: -0.095 local terms energy: -118.811463 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -33.035 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -366.563015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.563015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.683402 (E_RNA) where: Base-Base interactions energy: -250.807 where: short stacking energy: -113.352 Base-Backbone interact. energy: -0.171 local terms energy: -115.705729 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -31.364 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -355.884637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.884637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.042200 (E_RNA) where: Base-Base interactions energy: -249.018 where: short stacking energy: -99.843 Base-Backbone interact. energy: -0.050 local terms energy: -106.973958 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -32.987 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -354.757975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.757975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.952927 (E_RNA) where: Base-Base interactions energy: -248.093 where: short stacking energy: -109.822 Base-Backbone interact. energy: -0.200 local terms energy: -106.659670 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -31.884 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: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -352.656285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.656285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.080927 (E_RNA) where: Base-Base interactions energy: -237.588 where: short stacking energy: -105.157 Base-Backbone interact. energy: -0.001 local terms energy: -115.492161 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -342.796523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.796523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.939479 (E_RNA) where: Base-Base interactions energy: -229.229 where: short stacking energy: -96.568 Base-Backbone interact. energy: -0.105 local terms energy: -113.606185 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -335.570997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.570997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.755785 (E_RNA) where: Base-Base interactions energy: -225.300 where: short stacking energy: -100.721 Base-Backbone interact. energy: -0.858 local terms energy: -109.596921 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -33.699 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: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -314.250175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.250175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.736105 (E_RNA) where: Base-Base interactions energy: -210.477 where: short stacking energy: -93.948 Base-Backbone interact. energy: -0.110 local terms energy: -104.148800 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -26.989 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -384.757120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.757120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.872635 (E_RNA) where: Base-Base interactions energy: -265.333 where: short stacking energy: -112.846 Base-Backbone interact. energy: -1.306 local terms energy: -118.234012 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -35.175 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: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -390.092436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.092436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.220219 (E_RNA) where: Base-Base interactions energy: -261.448 where: short stacking energy: -119.121 Base-Backbone interact. energy: 0.127 local terms energy: -128.899169 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -37.269 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: 494 Temperature: 1.000000 Total energy: -394.616022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.616022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.737447 (E_RNA) where: Base-Base interactions energy: -272.270 where: short stacking energy: -121.726 Base-Backbone interact. energy: 0.802 local terms energy: -123.269126 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -36.647 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -358.270373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.270373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.484288 (E_RNA) where: Base-Base interactions energy: -238.941 where: short stacking energy: -100.734 Base-Backbone interact. energy: -0.719 local terms energy: -118.824482 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -30.249 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: 494 Temperature: 1.100000 Total energy: -372.138419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.138419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.180023 (E_RNA) where: Base-Base interactions energy: -251.999 where: short stacking energy: -113.807 Base-Backbone interact. energy: -0.796 local terms energy: -119.385281 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -361.591240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.591240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.766774 (E_RNA) where: Base-Base interactions energy: -251.033 where: short stacking energy: -107.846 Base-Backbone interact. energy: -1.434 local terms energy: -109.300266 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -31.935 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -344.785618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.785618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.251160 (E_RNA) where: Base-Base interactions energy: -225.390 where: short stacking energy: -97.562 Base-Backbone interact. energy: -0.791 local terms energy: -119.069755 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -32.828 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -344.418360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.418360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.701749 (E_RNA) where: Base-Base interactions energy: -229.344 where: short stacking energy: -103.247 Base-Backbone interact. energy: -0.099 local terms energy: -115.258764 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -33.564 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: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -331.196047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.196047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.396057 (E_RNA) where: Base-Base interactions energy: -226.186 where: short stacking energy: -96.638 Base-Backbone interact. energy: -0.133 local terms energy: -105.076693 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -30.530 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -312.642170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.642170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.939729 (E_RNA) where: Base-Base interactions energy: -226.980 where: short stacking energy: -94.489 Base-Backbone interact. energy: -0.022 local terms energy: -85.937616 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -3.380 tors. eta vs tors. theta energy: -29.369 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -387.828467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.828467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.995597 (E_RNA) where: Base-Base interactions energy: -257.693 where: short stacking energy: -114.128 Base-Backbone interact. energy: -1.118 local terms energy: -129.185304 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -36.750 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: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -383.820489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.820489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.076878 (E_RNA) where: Base-Base interactions energy: -263.028 where: short stacking energy: -117.792 Base-Backbone interact. energy: -0.004 local terms energy: -121.045672 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -33.586 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: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -372.074194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.074194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.350562 (E_RNA) where: Base-Base interactions energy: -253.121 where: short stacking energy: -110.786 Base-Backbone interact. energy: -0.719 local terms energy: -118.511030 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -365.714464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.714464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.964750 (E_RNA) where: Base-Base interactions energy: -245.930 where: short stacking energy: -116.773 Base-Backbone interact. energy: -0.002 local terms energy: -120.033359 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -363.948241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.948241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.093429 (E_RNA) where: Base-Base interactions energy: -249.794 where: short stacking energy: -113.752 Base-Backbone interact. energy: -0.013 local terms energy: -114.286376 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -362.661906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.661906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.679856 (E_RNA) where: Base-Base interactions energy: -249.769 where: short stacking energy: -108.126 Base-Backbone interact. energy: -0.011 local terms energy: -112.900187 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -31.235 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: 495 Temperature: 1.200000 Total energy: -339.571215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.571215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.760805 (E_RNA) where: Base-Base interactions energy: -236.917 where: short stacking energy: -99.560 Base-Backbone interact. energy: 0.180 local terms energy: -103.023357 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -33.987 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -336.731928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.731928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.201385 (E_RNA) where: Base-Base interactions energy: -240.696 where: short stacking energy: -104.207 Base-Backbone interact. energy: -0.002 local terms energy: -96.503502 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -32.373 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: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -327.578973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.578973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.829519 (E_RNA) where: Base-Base interactions energy: -221.502 where: short stacking energy: -90.014 Base-Backbone interact. energy: -0.273 local terms energy: -106.055060 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -318.316766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.316766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.681666 (E_RNA) where: Base-Base interactions energy: -215.769 where: short stacking energy: -93.452 Base-Backbone interact. energy: -0.003 local terms energy: -102.909323 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -28.134 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -396.078070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.078070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.151220 (E_RNA) where: Base-Base interactions energy: -264.779 where: short stacking energy: -124.362 Base-Backbone interact. energy: -0.158 local terms energy: -131.214044 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -37.784 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: 2, replica: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -394.637696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.637696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.087029 (E_RNA) where: Base-Base interactions energy: -267.368 where: short stacking energy: -122.157 Base-Backbone interact. energy: -1.111 local terms energy: -126.607620 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -368.358798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.358798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.728873 (E_RNA) where: Base-Base interactions energy: -247.962 where: short stacking energy: -112.832 Base-Backbone interact. energy: -0.025 local terms energy: -120.741930 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -360.240626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.240626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.310261 (E_RNA) where: Base-Base interactions energy: -246.547 where: short stacking energy: -98.842 Base-Backbone interact. energy: -0.146 local terms energy: -113.617000 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -34.657 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: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -365.081252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.081252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.345582 (E_RNA) where: Base-Base interactions energy: -246.894 where: short stacking energy: -110.080 Base-Backbone interact. energy: -0.004 local terms energy: -118.448300 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -34.420 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: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -349.009163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.009163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.505274 (E_RNA) where: Base-Base interactions energy: -235.912 where: short stacking energy: -105.442 Base-Backbone interact. energy: -0.533 local terms energy: -113.060406 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -30.088 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -351.954518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.954518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.543114 (E_RNA) where: Base-Base interactions energy: -235.399 where: short stacking energy: -97.288 Base-Backbone interact. energy: -0.007 local terms energy: -117.137366 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -357.470256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.470256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.173289 (E_RNA) where: Base-Base interactions energy: -243.002 where: short stacking energy: -109.241 Base-Backbone interact. energy: -0.005 local terms energy: -115.166307 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -342.564756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.564756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.728547 (E_RNA) where: Base-Base interactions energy: -232.889 where: short stacking energy: -97.147 Base-Backbone interact. energy: -0.061 local terms energy: -109.778412 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -321.023127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.023127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.238285 (E_RNA) where: Base-Base interactions energy: -221.825 where: short stacking energy: -97.429 Base-Backbone interact. energy: -0.164 local terms energy: -99.248920 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -392.886740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.886740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.216754 (E_RNA) where: Base-Base interactions energy: -268.879 where: short stacking energy: -120.870 Base-Backbone interact. energy: -0.077 local terms energy: -124.261562 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -382.045820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.045820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.120206 (E_RNA) where: Base-Base interactions energy: -268.076 where: short stacking energy: -122.282 Base-Backbone interact. energy: -1.062 local terms energy: -112.981946 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -33.675 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -366.623750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.623750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.785429 (E_RNA) where: Base-Base interactions energy: -244.813 where: short stacking energy: -111.094 Base-Backbone interact. energy: -0.405 local terms energy: -121.567796 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -33.854 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: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -382.187392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.187392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.234658 (E_RNA) where: Base-Base interactions energy: -248.624 where: short stacking energy: -117.291 Base-Backbone interact. energy: -0.241 local terms energy: -133.369826 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -367.347715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.347715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.514524 (E_RNA) where: Base-Base interactions energy: -252.278 where: short stacking energy: -115.858 Base-Backbone interact. energy: -0.174 local terms energy: -115.062594 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -353.962477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.962477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.081716 (E_RNA) where: Base-Base interactions energy: -239.715 where: short stacking energy: -109.348 Base-Backbone interact. energy: -0.008 local terms energy: -114.358607 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -354.471711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.471711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.854800 (E_RNA) where: Base-Base interactions energy: -230.827 where: short stacking energy: -102.471 Base-Backbone interact. energy: -0.334 local terms energy: -123.693137 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -30.773 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: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -347.179290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.179290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.345191 (E_RNA) where: Base-Base interactions energy: -238.471 where: short stacking energy: -106.605 Base-Backbone interact. energy: 0.674 local terms energy: -109.548572 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -30.296 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: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -334.889131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.889131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.195928 (E_RNA) where: Base-Base interactions energy: -220.483 where: short stacking energy: -90.338 Base-Backbone interact. energy: -0.030 local terms energy: -114.682669 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -32.140 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: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -311.875855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.875855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.017068 (E_RNA) where: Base-Base interactions energy: -225.279 where: short stacking energy: -101.214 Base-Backbone interact. energy: -0.420 local terms energy: -89.318992 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -396.581121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.581121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.685484 (E_RNA) where: Base-Base interactions energy: -268.032 where: short stacking energy: -122.073 Base-Backbone interact. energy: -0.894 local terms energy: -127.758890 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -21.913 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: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -393.016210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.016210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.334303 (E_RNA) where: Base-Base interactions energy: -261.014 where: short stacking energy: -118.856 Base-Backbone interact. energy: -0.598 local terms energy: -131.722849 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -375.043049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.043049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.211409 (E_RNA) where: Base-Base interactions energy: -255.062 where: short stacking energy: -109.751 Base-Backbone interact. energy: -0.688 local terms energy: -119.460960 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -34.384 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: 498 Temperature: 1.050000 Total energy: -365.462017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.462017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.715936 (E_RNA) where: Base-Base interactions energy: -250.416 where: short stacking energy: -116.168 Base-Backbone interact. energy: -0.107 local terms energy: -115.192614 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -369.972001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.972001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.099149 (E_RNA) where: Base-Base interactions energy: -253.398 where: short stacking energy: -116.170 Base-Backbone interact. energy: -0.006 local terms energy: -116.695120 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -359.380836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.380836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.565055 (E_RNA) where: Base-Base interactions energy: -240.554 where: short stacking energy: -112.686 Base-Backbone interact. energy: -0.810 local terms energy: -118.201463 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -35.487 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: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -336.369397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.369397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.670592 (E_RNA) where: Base-Base interactions energy: -233.377 where: short stacking energy: -98.276 Base-Backbone interact. energy: -0.082 local terms energy: -103.211676 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -29.875 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -343.580512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.580512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.928898 (E_RNA) where: Base-Base interactions energy: -229.580 where: short stacking energy: -98.590 Base-Backbone interact. energy: -0.586 local terms energy: -113.762610 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -34.988 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: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -335.634514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.634514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.824765 (E_RNA) where: Base-Base interactions energy: -223.022 where: short stacking energy: -94.501 Base-Backbone interact. energy: -0.471 local terms energy: -112.332483 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -308.319615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.319615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.101350 (E_RNA) where: Base-Base interactions energy: -206.226 where: short stacking energy: -91.349 Base-Backbone interact. energy: 1.623 local terms energy: -104.497700 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -26.539 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: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -395.068244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.068244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.160738 (E_RNA) where: Base-Base interactions energy: -262.756 where: short stacking energy: -115.920 Base-Backbone interact. energy: -1.171 local terms energy: -131.233411 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -36.592 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: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -391.916143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.916143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.175453 (E_RNA) where: Base-Base interactions energy: -272.148 where: short stacking energy: -125.648 Base-Backbone interact. energy: -0.830 local terms energy: -119.198308 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -377.680369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.680369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.238835 (E_RNA) where: Base-Base interactions energy: -255.911 where: short stacking energy: -118.868 Base-Backbone interact. energy: -0.624 local terms energy: -121.704007 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -34.370 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: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -373.743900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.743900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.978777 (E_RNA) where: Base-Base interactions energy: -254.622 where: short stacking energy: -121.724 Base-Backbone interact. energy: -0.327 local terms energy: -119.029413 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -367.653268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.653268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.205078 (E_RNA) where: Base-Base interactions energy: -256.218 where: short stacking energy: -117.299 Base-Backbone interact. energy: -0.042 local terms energy: -111.945425 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -358.829996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.829996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.055080 (E_RNA) where: Base-Base interactions energy: -246.091 where: short stacking energy: -107.996 Base-Backbone interact. energy: -0.577 local terms energy: -112.386821 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -36.464 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: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -352.623780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.623780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.640708 (E_RNA) where: Base-Base interactions energy: -238.355 where: short stacking energy: -106.456 Base-Backbone interact. energy: -0.460 local terms energy: -113.825681 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -33.323 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: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -341.009438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.009438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.300317 (E_RNA) where: Base-Base interactions energy: -224.025 where: short stacking energy: -97.162 Base-Backbone interact. energy: -0.956 local terms energy: -116.319407 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -32.120 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: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -335.446086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.446086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.968381 (E_RNA) where: Base-Base interactions energy: -229.143 where: short stacking energy: -102.558 Base-Backbone interact. energy: -0.012 local terms energy: -106.813172 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -33.102 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: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -296.815984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.815984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.271122 (E_RNA) where: Base-Base interactions energy: -211.066 where: short stacking energy: -93.919 Base-Backbone interact. energy: -0.123 local terms energy: -86.081954 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -21.638 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: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -395.624602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.624602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.816227 (E_RNA) where: Base-Base interactions energy: -270.637 where: short stacking energy: -125.740 Base-Backbone interact. energy: -0.607 local terms energy: -124.572246 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -377.239266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.239266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.297389 (E_RNA) where: Base-Base interactions energy: -257.085 where: short stacking energy: -112.995 Base-Backbone interact. energy: 0.349 local terms energy: -120.560879 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -34.106 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: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -372.406069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.406069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.525651 (E_RNA) where: Base-Base interactions energy: -246.431 where: short stacking energy: -110.314 Base-Backbone interact. energy: -0.164 local terms energy: -125.930472 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -382.797085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.797085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.199396 (E_RNA) where: Base-Base interactions energy: -255.179 where: short stacking energy: -118.836 Base-Backbone interact. energy: -0.331 local terms energy: -127.689089 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -365.115728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.115728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.608053 (E_RNA) where: Base-Base interactions energy: -245.206 where: short stacking energy: -104.418 Base-Backbone interact. energy: -0.008 local terms energy: -120.394134 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -348.096801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.096801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.335472 (E_RNA) where: Base-Base interactions energy: -238.697 where: short stacking energy: -107.233 Base-Backbone interact. energy: -0.044 local terms energy: -109.593822 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -344.886465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.886465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.196960 (E_RNA) where: Base-Base interactions energy: -236.824 where: short stacking energy: -107.097 Base-Backbone interact. energy: -1.231 local terms energy: -107.141555 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -32.356 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: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -334.731117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.731117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.994809 (E_RNA) where: Base-Base interactions energy: -235.837 where: short stacking energy: -101.440 Base-Backbone interact. energy: -0.096 local terms energy: -99.061876 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -27.871 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -325.728340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.728340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.846132 (E_RNA) where: Base-Base interactions energy: -220.222 where: short stacking energy: -90.080 Base-Backbone interact. energy: -0.192 local terms energy: -105.431778 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -26.848 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -294.336797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.336797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.561475 (E_RNA) where: Base-Base interactions energy: -197.092 where: short stacking energy: -89.222 Base-Backbone interact. energy: -0.226 local terms energy: -98.242773 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -27.240 Dist. restrs. and SS energy: 1.225 (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: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -398.413769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.413769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.437322 (E_RNA) where: Base-Base interactions energy: -271.002 where: short stacking energy: -129.710 Base-Backbone interact. energy: -0.416 local terms energy: -127.018403 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -381.537600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.537600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.618062 (E_RNA) where: Base-Base interactions energy: -255.226 where: short stacking energy: -116.003 Base-Backbone interact. energy: -0.074 local terms energy: -126.317685 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -33.531 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: 7 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -376.454346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.454346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.477014 (E_RNA) where: Base-Base interactions energy: -261.660 where: short stacking energy: -104.912 Base-Backbone interact. energy: -0.469 local terms energy: -114.348289 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -370.286573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.286573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.739034 (E_RNA) where: Base-Base interactions energy: -257.070 where: short stacking energy: -116.521 Base-Backbone interact. energy: -0.011 local terms energy: -113.658641 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -31.929 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -367.292387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.292387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.617279 (E_RNA) where: Base-Base interactions energy: -260.426 where: short stacking energy: -111.473 Base-Backbone interact. energy: -0.585 local terms energy: -106.606505 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -13.142 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -32.918 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -372.842664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.842664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.948275 (E_RNA) where: Base-Base interactions energy: -256.166 where: short stacking energy: -112.596 Base-Backbone interact. energy: -0.405 local terms energy: -116.377767 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -351.605734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.605734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.730667 (E_RNA) where: Base-Base interactions energy: -237.886 where: short stacking energy: -105.101 Base-Backbone interact. energy: -0.021 local terms energy: -113.823344 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -32.619 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: 5 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -339.029235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.029235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.391993 (E_RNA) where: Base-Base interactions energy: -233.046 where: short stacking energy: -100.973 Base-Backbone interact. energy: -0.607 local terms energy: -105.739124 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -31.325 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: 9, replica: 10 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -320.928404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.928404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.397862 (E_RNA) where: Base-Base interactions energy: -230.488 where: short stacking energy: -98.385 Base-Backbone interact. energy: 0.214 local terms energy: -91.124093 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -28.890 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: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -309.477873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.477873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.629495 (E_RNA) where: Base-Base interactions energy: -206.281 where: short stacking energy: -88.965 Base-Backbone interact. energy: -0.868 local terms energy: -102.480102 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -26.731 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) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 16553522 moves confirmed later: 18328546 all moves confirmed: 34882068 percent of confirmed moves: 4.360258 current total energy: -371.378079 recalc. total energy: -371.378079 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 16805655 moves confirmed later: 18694437 all moves confirmed: 35500092 percent of confirmed moves: 4.437512 current total energy: -345.622288 recalc. total energy: -345.622288 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 17313729 moves confirmed later: 19359042 all moves confirmed: 36672771 percent of confirmed moves: 4.584096 current total energy: -344.762693 recalc. total energy: -344.762693 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 16878308 moves confirmed later: 18797124 all moves confirmed: 35675432 percent of confirmed moves: 4.459429 current total energy: -325.119805 recalc. total energy: -325.119805 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 16650717 moves confirmed later: 18487134 all moves confirmed: 35137851 percent of confirmed moves: 4.392231 current total energy: -310.273963 recalc. total energy: -310.273963 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 16022898 moves confirmed later: 17648358 all moves confirmed: 33671256 percent of confirmed moves: 4.208907 current total energy: -287.818188 recalc. total energy: -287.818188 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 16991360 moves confirmed later: 18979776 all moves confirmed: 35971136 percent of confirmed moves: 4.496392 current total energy: -281.769195 recalc. total energy: -281.769195 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 16757918 moves confirmed later: 18631551 all moves confirmed: 35389469 percent of confirmed moves: 4.423684 current total energy: -287.188072 recalc. total energy: -287.188072 replica 4 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 16786055 moves confirmed later: 18687078 all moves confirmed: 35473133 percent of confirmed moves: 4.434142 current total energy: -266.197469 recalc. total energy: -266.197469 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 16756793 moves confirmed later: 18662617 all moves confirmed: 35419410 percent of confirmed moves: 4.427426 current total energy: -229.484127 recalc. total energy: -229.484127 out arg RESULTS//1/Luisa-a20b9dea_01 Time of doing 8000000 iterations: 4072.623 seconds